#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/11/9011134.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9011134
loop_
_publ_author_name
'Garin, J.'
'Parthe, E.'
_publ_section_title
;
 The crystal structure of Cu3PSe4 and other ternary normal tetrahedral
 structure compounds with composition 1_356_4
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3672
_journal_page_last               3674
_journal_paper_doi               10.1107/S0567740872008568
_journal_volume                  28
_journal_year                    1972
_chemical_compound_source        Synthetic
_chemical_formula_structural     Cu3PSe4
_chemical_formula_sum            'Cu3 P Se4'
_space_group_IT_number           31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.697
_cell_length_b                   6.661
_cell_length_c                   6.381
_cell_formula_units_Z            2
_cell_volume                     327.152
_database_code_amcsd             0009469
_exptl_crystal_density_diffrn    5.456
_cod_database_code               9011134
_amcsd_formula_title             Cu3PSe4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,-y,1/2+z
-x,y,z
1/2-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.00000 0.16700 0.50000 0.01748
Cu2 0.24900 0.33100 0.00000 0.01672
P 0.00000 0.83400 0.00000 0.03268
Se1 0.00000 0.83200 0.37400 0.01976
Se2 0.00000 0.16700 0.87400 0.01849
Se3 0.24900 0.33200 0.37600 0.01849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009469
