#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002984.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2002984
loop_
_publ_author_name
' Streltsov V. A.'
_publ_section_title
;
 Synchrotron X-ray analysis of the electron density in HoFe₂
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              321
_journal_page_last               326
_journal_paper_doi               10.1107/S0108768198016759
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'Fe2 Ho'
_chemical_formula_weight         276.62
_chemical_name_common            cubic_Laves
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(7)
_cell_angle_beta                 90.000(7)
_cell_angle_gamma                90.000(7)
_cell_formula_units_Z            8
_cell_length_a                   7.3091(6)
_cell_length_b                   7.3091(6)
_cell_length_c                   7.3091(6)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      24.23
_cell_volume                     390.47(6)
_computing_data_collection       BL14A_Photon_Factory
_computing_data_reduction        xtal_DIFDAT_ADDREF_SORTRF_ABSORB
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'BL14A 4 circle'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  Si(111)_double
_diffrn_radiation_source         BL14A_Photon_Factory
_diffrn_radiation_type           xray_vertical_wiggler
_diffrn_radiation_wavelength     0.75
_diffrn_reflns_av_R_equivalents  .067
_diffrn_reflns_av_sigmaI/netI    .019
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3381
_diffrn_reflns_reduction_process xtal_DIFFDAT_ADDREF
_diffrn_reflns_theta_max         55.17
_diffrn_reflns_theta_min         5.1
_diffrn_standards_decay_%        3.7
_diffrn_standards_interval_count 94
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    60.63
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.433
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_ABSORB
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.411
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.0032
_refine_diff_density_max         1.58
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     'Maslen & Spadaccini (1993)'
_refine_ls_goodness_of_fit_all   1.403
_refine_ls_goodness_of_fit_obs   1.403
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     4
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .00956
_refine_ls_R_factor_obs          .00956
_refine_ls_shift/esd_max         0
_refine_ls_shift/esd_mean        0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .01098
_refine_ls_wR_factor_obs         .01098
_reflns_number_observed          116
_reflns_number_total             116
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cr0535.cif
_cod_data_source_block           lsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        390.47(10)
_cod_original_sg_symbol_H-M      'F d -3m'
_cod_original_formula_sum        'Fe2 Ho1'
_cod_database_code               2002984
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
+x,1/4-y,1/4-z
3/4-x,1/4-y,1/2+z
3/4-x,+y,3/4-z
-y,1/4+x,1/4+z
3/4+y,1/4+x,1/2-z
3/4+y,-x,3/4+z
-y,-x,-z
+y,+z,+x
3/4-y,1/4-z,1/2+x
+y,1/4-z,1/4-x
3/4-y,+z,3/4-x
-z,1/4+y,1/4+x
-z,-y,-x
3/4+z,-y,3/4+x
3/4+z,1/4+y,1/2-x
+z,+x,+y
1/4-z,1/2+x,3/4-y
1/4-z,1/4-x,+y
+z,3/4-x,3/4-y
-x,-z,-y
-x,3/4+z,3/4+y
1/4+x,1/2-z,3/4+y
3/4+x,1/4+z,1/2-y
-x,-y,-z
-x,3/4+y,3/4+z
1/4+x,3/4+y,1/2-z
1/4+x,-y,1/4+z
+y,3/4-x,3/4-z
1/4-y,3/4-x,1/2+z
1/4-y,+x,1/4-z
+y,+x,+z
-y,-z,-x
1/4+y,3/4+z,1/2-x
-y,3/4+z,3/4+x
1/4+y,-z,1/4+x
+z,3/4-y,3/4-x
+z,+y,+x
1/4-z,+y,1/4-x
1/4-z,3/4-y,1/2+x
-z,-x,-y
3/4+z,1/2-x,1/4+y
3/4+z,3/4+x,-y
-z,1/4+x,1/4+y
+x,+z,+y
+x,1/4-z,1/4-y
3/4-x,1/2+z,1/4-y
1/4-x,3/4-z,1/2+y
+x,1/2+y,1/2+z
1/2+x,+y,1/2+z
1/2+x,1/2+y,+z
+x,3/4-y,3/4-z
1/2+x,1/4-y,3/4-z
1/2+x,3/4-y,1/4-z
3/4-x,3/4-y,+z
1/4-x,1/4-y,+z
1/4-x,3/4-y,1/2+z
3/4-x,1/2+y,1/4-z
1/4-x,+y,1/4-z
1/4-x,1/2+y,3/4-z
-y,3/4+x,3/4+z
1/2-y,1/4+x,3/4+z
1/2-y,3/4+x,1/4+z
3/4+y,3/4+x,-z
1/4+y,1/4+x,-z
1/4+y,3/4+x,1/2-z
3/4+y,1/2-x,1/4+z
1/4+y,-x,1/4+z
1/4+y,1/2-x,3/4+z
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
+y,1/2+z,1/2+x
1/2+y,+z,1/2+x
1/2+y,1/2+z,+x
3/4-y,3/4-z,+x
1/4-y,1/4-z,+x
1/4-y,3/4-z,1/2+x
+y,3/4-z,3/4-x
1/2+y,1/4-z,3/4-x
1/2+y,3/4-z,1/4-x
3/4-y,1/2+z,1/4-x
1/4-y,+z,1/4-x
1/4-y,1/2+z,3/4-x
-z,3/4+y,3/4+x
1/2-z,1/4+y,3/4+x
1/2-z,3/4+y,1/4+x
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
3/4+z,1/2-y,1/4+x
1/4+z,-y,1/4+x
1/4+z,1/2-y,3/4+x
3/4+z,3/4+y,-x
1/4+z,1/4+y,-x
1/4+z,3/4+y,1/2-x
+z,1/2+x,1/2+y
1/2+z,+x,1/2+y
1/2+z,1/2+x,+y
1/4-z,+x,1/4-y
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,3/4-x,1/2+y
3/4-z,1/4-x,1/2+y
3/4-z,3/4-x,+y
+z,1/4-x,1/4-y
1/2+z,3/4-x,1/4-y
1/2+z,1/4-x,3/4-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-x,1/4+z,1/4+y
1/2-x,3/4+z,1/4+y
1/2-x,1/4+z,3/4+y
1/4+x,-z,1/4+y
3/4+x,1/2-z,1/4+y
3/4+x,-z,3/4+y
3/4+x,3/4+z,-y
1/4+x,1/4+z,-y
1/4+x,3/4+z,1/2-y
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
1/4+x,1/4+y,-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,1/2-y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
+y,1/4-x,1/4-z
1/2+y,3/4-x,1/4-z
1/2+y,1/4-x,3/4-z
1/4-y,1/4-x,+z
3/4-y,3/4-x,+z
3/4-y,1/4-x,1/2+z
1/4-y,1/2+x,3/4-z
3/4-y,+x,3/4-z
3/4-y,1/2+x,1/4-z
+y,1/2+x,1/2+z
1/2+y,+x,1/2+z
1/2+y,1/2+x,+z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
1/4+y,1/4+z,-x
3/4+y,3/4+z,-x
3/4+y,1/4+z,1/2-x
-y,1/4+z,1/4+x
1/2-y,3/4+z,1/4+x
1/2-y,1/4+z,3/4+x
1/4+y,1/2-z,3/4+x
3/4+y,-z,3/4+x
3/4+y,1/2-z,1/4+x
+z,1/4-y,1/4-x
1/2+z,3/4-y,1/4-x
1/2+z,1/4-y,3/4-x
+z,1/2+y,1/2+x
1/2+z,+y,1/2+x
1/2+z,1/2+y,+x
1/4-z,1/2+y,3/4-x
3/4-z,+y,3/4-x
3/4-z,1/2+y,1/4-x
1/4-z,1/4-y,+x
3/4-z,3/4-y,+x
3/4-z,1/4-y,1/2+x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
3/4+z,-x,3/4+y
1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4+z,1/4+x,1/2-y
1/4+z,3/4+x,1/2-y
1/4+z,1/4+x,-y
-z,3/4+x,3/4+y
1/2-z,1/4+x,3/4+y
1/2-z,3/4+x,1/4+y
+x,1/2+z,1/2+y
1/2+x,+z,1/2+y
1/2+x,1/2+z,+y
+x,3/4-z,3/4-y
1/2+x,1/4-z,3/4-y
1/2+x,3/4-z,1/4-y
3/4-x,+z,3/4-y
1/4-x,1/2+z,3/4-y
1/4-x,+z,1/4-y
1/4-x,1/4-z,+y
3/4-x,3/4-z,+y
3/4-x,1/4-z,1/2+y
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ho .006726(18) .006726(18) .006726(18) .00000 .00000 .00000
Fe .00667(4) .00667(4) .00667(4) .00012(5) .00012(5) .00012(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ho .12500 .12500 .12500 .006726(18) Uani ? ?
Fe .50000 .50000 .50000 .00667(4) Uani ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ho ? -.251404 5.132 Int._Tables_Vol_C
Fe ? .35321 .934998 Int._Tables_Vol_C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ho Ho 5_555 3.1649(2) yes
Ho Fe 4_555 3.0302(2) yes
Fe Fe 4_555 2.5842(2) yes
