#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010099.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_2010099
loop_
_publ_author_name
'Yanson, T.I.'
'Manyako, M.B.'
'Bodak, O.I.'
'Zarechnyuk, O.S.'
'Gladyshevskii, R.E.'
'Cerny, R.'
'Yvon, K.'
_publ_section_title
;
 Hexagonal Yb~6~Cr~4+<i>x~</i>Al~43{-~<i>x</i>} (<i>x</i> = 1.76) with
 a new structure type
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1529
_journal_page_last               1531
_journal_paper_doi               10.1107/S010827019400377X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Al41.24 Cr5.76 Yb6'
_chemical_formula_weight         2450.45
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.8670(10)
_cell_length_b                   10.8670(10)
_cell_length_c                   17.554(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      7.5
_cell_volume                     1795.3(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3620
_diffrn_reflns_theta_max         29.84
_diffrn_standards_decay_%        '1.5, 1.6'
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    18.148
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            silverish
_exptl_crystal_density_diffrn    4.532
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.064
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.032
_refine_diff_density_max         7.1
_refine_diff_density_min         -5.0
_refine_ls_extinction_coef       'g = 0.06(2)'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     53
_refine_ls_number_reflns         760
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(|F|)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          760
_reflns_number_total             980
_reflns_observed_criterion       |F|>3\s(|F|)
_cod_data_source_file            du1079.cif
_cod_data_source_block           du1079_structure_1_of_1
_cod_depositor_comments
;
 Changing _atom_site_fract_y value for atom 'Al(5)' from '2x' to '.499(6)'. 
 For the changes the original paper with doi 10.1107/S010827019400377X was 
 consulted.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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_sg_symbol_Hall     '-P 6 2'
_cod_original_formula_sum        'Yb6 Cr5.76 Al41.24'
_cod_database_code               2010099
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
y,y-x,-z
-y,-y+x,+z
x-y,x,-z
-x+y,-x,+z
x,y,1/2-z
-x,-y,-1/2+z
-y,x-y,1/2-z
+y,-x+y,-1/2+z
y-x,-x,1/2-z
-y+x,+x,-1/2+z
-y,-x,1/2+z
+y,+x,-1/2-z
y-x,y,1/2+z
-y+x,-y,-1/2-z
x,x-y,1/2+z
-x,-x+y,-1/2-z
y,x,z
-y,-x,-z
x-y,-y,z
-x+y,+y,-z
-x,y-x,z
+x,-y+x,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Yb .46630(6) .0 .09586(4) 0.0085(2)
Cr(1) .2624(4) .0 0.2500 0.0060(10)
Cr(2) .0 .0 .0 0.007(2)
Al(1) .2341(4) .3952(4) .1635(2) 0.0090(10)
Al(2) .1560(5) .0 .1149(3) 0.011(2)
Al(3) .2529(5) .0 .5289(3) 0.009(2)
Al(4) .1481(6) .5472(6) 0.25 0.010(2)
Al(5) .2495(3) .499(6) .0 0.029(2)
Al(6) 0.3333 0.6667 .1313(2) 0.0100(10)
Al(7) .8498(7) .0 0.2500 0.006(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb Al(4) . . 3.044(6) yes
Yb Al(5) . . 3.057(5) yes
Yb Al(1) . . 3.062(4) yes
Yb Al(3) . . 3.190(4) yes
Yb Al(6) . . 3.2190(10) yes
Yb Al(1) . . 3.232(8) yes
Yb Al(3) . . 3.270(4) yes
Yb Al(5) . . 3.369(5) yes
Yb Al(2) . . 3.389(4) yes
Yb Yb . . 3.4440(10) yes
Yb Cr(1) . . 3.498(2) yes
Cr(1) Al(7) . . 2.477(4) yes
Cr(1) Al(2) . . 2.638(5) yes
Cr(1) Al(1) . . 2.681(8) yes
Cr(1) Al(4) . . 2.681(6) yes
Cr(1) Yb . . 3.498(2) yes
Cr(2) Al(2) . . 2.635(6) yes
Cr(2) Al(3) . . 2.795(8) yes
Al(1) Al(6) . . 2.647(8) yes
Al(1) Cr(1) . . 2.681(8) yes
Al(1) Al(2) . . 2.709(8) yes
Al(1) Al(4) . . 2.730(14) yes
Al(1) Al(4) . . 2.764(6) yes
Al(1) Al(7) . . 2.792(9) yes
Al(1) Al(3) . . 2.885(6) yes
Al(1) Al(1) . . 3.032(7) yes
Al(1) Al(1) . . 3.038(4) yes
Al(1) Al(5) . . 3.057(4) yes
Al(1) Yb . . 3.062(4) yes
Al(1) Yb . . 3.232(8) yes
Al(2) Cr(2) . . 2.635(6) yes
Al(2) Cr(1) . . 2.638(5) yes
Al(2) Al(1) . . 2.709(8) yes
Al(2) Al(3) . . 2.737(6) yes
Al(2) Al(3) . . 2.837(11) yes
Al(2) Al(7) . . 2.897(6) yes
Al(2) Al(2) . . 2.936(7) yes
Al(2) Yb . . 3.389(4) yes
Al(2) Al(5) . . 3.900(8) yes
Al(3) Al(2) . . 2.737(6) yes
Al(3) Al(5) . . 2.740(9) yes
Al(3) Cr(2) . . 2.795(8) yes
Al(3) Al(2) . . 2.837(11) yes
Al(3) Al(1) . . 2.885(6) yes
Al(3) Al(3) . . 2.930(12) yes
Al(3) Yb . . 3.190(4) yes
Al(3) Yb . . 3.270(4) yes
Al(4) Cr(1) . . 2.681(6) yes
Al(4) Al(1) . . 2.730(14) yes
Al(4) Al(6) . . 2.732(12) yes
Al(4) Al(1) . . 2.764(6) yes
Al(4) Al(4) . . 2.787(17) yes
Al(4) Yb . . 3.044(6) yes
Al(4) Al(4) . . 3.06(2) yes
Al(5) Al(5) . . 2.734(13) yes
Al(5) Al(3) . . 2.740(9) yes
Al(5) Al(6) . . 2.794(6) yes
Al(5) Yb . . 3.057(5) yes
Al(5) Al(1) . . 3.057(4) yes
Al(5) Yb . . 3.369(5) yes
Al(5) Al(2) . . 3.900(8) yes
Al(6) Al(1) . . 2.647(8) yes
Al(6) Al(4) . . 2.732(12) yes
Al(6) Al(5) . . 2.794(5) yes
Al(6) Yb . . 3.2190(10) yes
Al(7) Cr(1) . . 2.477(4) yes
Al(7) Al(1) . . 2.792(9) yes
Al(7) Al(7) . . 2.827(9) yes
Al(7) Al(2) . . 2.897(6) yes
