#------------------------------------------------------------------------------
#$Date: 2023-02-27 11:57:01 +0100 (Mon 27 de Feb de 2023) $
#$Revision: 281154 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/40/4004084.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4004084
loop_
_publ_author_name
'Delacotte, C.'
'Pomelova, T.A.'
'Stephant, T.'
'Guizouarn, T.'
'Cordier, S.'
'Naumov, N.G.'
'Lemoine, P.'
_publ_section_title
;
 'NaGdS2: a promising sulfide for cryogenic magnetic cooling'
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1829
_journal_page_last               1837
_journal_paper_doi               10.1021/acs.chemmater.1c04105
_journal_volume                  34
_journal_year                    2022
_chemical_formula_moiety         'Gd2 O3'
_chemical_formula_structural     Gd2O3
_chemical_formula_sum            'Gd2 O3'
_chemical_formula_weight         362.498
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   10.8113(2)
_cell_length_b                   10.8113(2)
_cell_length_c                   10.8113(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1263.67(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293(3)
_diffrn_detector                 'see experimental section'
_diffrn_detector_area_resol_mean 'see experimental section'
_diffrn_detector_type            'see experimental section'
_diffrn_measurement_device_type  'see experimental section'
_diffrn_measurement_method       'see experimental section'
_diffrn_radiation_monochromator  'see experimental section'
_diffrn_radiation_type           X-ray
_diffrn_source                   'Laboratory diffractometer'
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.019654
_pd_meas_2theta_range_max        80.64825
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3850
_pd_proc_2theta_range_inc        0.019654
_pd_proc_2theta_range_max        80.7076
_pd_proc_2theta_range_min        5.0594
_pd_proc_ls_prof_R_factor        3.8556
_pd_proc_ls_prof_wR_expected     3.1436
_pd_proc_ls_prof_wR_factor       5.2564
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     7
_refine_ls_number_reflns         79
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            25.5494
_cod_data_source_file            Gd2O3.cif
_cod_data_source_block           Gd2O3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1263.66(4)
_cod_database_code               4004084
_pd_proc_ls_prof_cr_factor       42.6862
_pd_proc_ls_prof_cwr_factor      24.1637
_pd_proc_ls_prof_cwr_expected    14.4512
_pd_proc_ls_prof_chi2            2.7959
_pd_proc_ls_prof_echi2           3.0260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z
x,-y,-z+1/2
z,x,y
-x,y+1/2,-z+1/2
-z,-x+1/2,y
z,-x,-y+1/2
y,z,x
-z,x+1/2,-y+1/2
-y,-z+1/2,x
y,-z,-x+1/2
-y+1/2,z,-x
-x,-y,-z
x,y+1/2,-z
-x,y,z+1/2
-z,-x,-y
x,-y+1/2,z+1/2
z,x+1/2,-y
-z,x,y+1/2
-y,-z,-x
z,-x+1/2,y+1/2
y,z+1/2,-x
-y,z,x+1/2
y+1/2,-z,x
x+1/2,y+1/2,z+1/2
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
z+1/2,x+1/2,y+1/2
-x+1/2,y,-z
-z+1/2,-x,y+1/2
z+1/2,-x+1/2,-y
y+1/2,z+1/2,x+1/2
-z+1/2,x,-y
-y+1/2,-z,x+1/2
y+1/2,-z+1/2,-x
-y,z+1/2,-x+1/2
-x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1/2,y+1/2,z
-z+1/2,-x+1/2,-y+1/2
x+1/2,-y,z
z+1/2,x,-y+1/2
-z+1/2,x+1/2,y
-y+1/2,-z+1/2,-x+1/2
z+1/2,-x,y
y+1/2,z,-x+1/2
-y+1/2,z+1/2,x
y,-z+1/2,x+1/2
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
_atom_site_adp_type
_atom_site_type_symbol
Gd1 0.25000 0.25000 0.25000 0.00380 1.00000 Uiso Gd
Gd2 0.9707(2) 0.00000 0.25000 0.00380 1.00004 Uiso Gd
O1 0.389(2) 0.1514(19) 0.374(3) 0.00380 1.00004 Uiso O
