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#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009517.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_2009517
loop_
_publ_author_name
'Isobe, M.'
'Kimizuka, N.'
'Nakamura, M.'
'Mohri, T.'
_publ_section_title
;
 Structures of LuFeO₃(ZnO)ₘ (m =1, 4, 5 and 6)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              332
_journal_page_last               336
_journal_paper_doi               10.1107/S0108270193008108
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Fe1 Lu1 O3,O4 Zn4'
_chemical_formula_sum            'Fe Lu O7 Zn4'
_chemical_formula_weight         604.33
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   3.34060(10)
_cell_length_b                   3.34060(10)
_cell_length_c                   32.51(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      44
_cell_measurement_theta_min      35
_cell_volume                     314.19(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            926
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.27
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.017
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    6.39
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         6.4
_refine_diff_density_min         -6.2
_refine_ls_extinction_coef       1.06E-6(2)
_refine_ls_extinction_method     applied
_refine_ls_goodness_of_fit_obs   2.6
_refine_ls_number_parameters     23
_refine_ls_number_reflns         733
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.057
_reflns_number_observed          733
_reflns_number_total             926
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            as1025.cif
_cod_data_source_block           as1025_structure_2_of_4
_cod_original_cell_volume        314.2(2)
_cod_database_code               2009517
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Lu .0 .0 .0 0.01180(10) 1
Zn(1) 0.3333333333 0.6666666667 0.25 0.0104(2) 0.5
Fe(1) 0.3333333333 0.6666666667 0.25 0.0104(2) 0.5
Zn(2) .0 .0 .17203(4) 0.0117(2) 1
Zn(3) 0.3333333333 0.6666666667 .09352(5) 0.0127(2) 1
O(1) .0 .0 0.25 0.049(6) 1
O(2) 0.3333333333 0.6666666667 .1827(4) 0.023(2) 1
O(3) .0 .0 .1088(2) 0.0140(10) 1
O(4) 0.3333333333 0.6666666667 .0330(3) 0.0140(10) 1
