#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/57/9005769.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_9005769
loop_
_publ_author_name
'Hafner, S. S.'
'Nagel, S.'
_publ_section_title
;
 The electric field gradient at the position of copper in
 Cu2O and electronic charge density analysis by means of K-factors
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              19
_journal_page_last               22
_journal_paper_doi               10.1007/BF00309465
_journal_volume                  9
_journal_year                    1983
_chemical_formula_sum            'Cu2 O'
_chemical_name_mineral           Cuprite
_space_group_IT_number           201
_symmetry_space_group_name_Hall  'P 2 2 3 -1n'
_symmetry_space_group_name_H-M   'P n -3 :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   4.2696
_cell_length_b                   4.2696
_cell_length_c                   4.2696
_cell_formula_units_Z            2
_cell_volume                     77.833
_database_code_amcsd             0007351
_exptl_crystal_density_diffrn    6.106
_cod_original_sg_symbol_H-M      'P n 3'
_cod_database_code               9005769
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+z,1/2+x,1/2-y
1/2+z,1/2-x,1/2+y
1/2-z,1/2+x,1/2+y
1/2-z,1/2-x,1/2-y
y,-z,-x
-y,-z,x
-y,z,-x
y,z,x
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2-z
-z,-x,y
-z,x,-y
z,-x,-y
z,x,y
1/2-y,1/2+z,1/2+x
1/2+y,1/2+z,1/2-x
1/2+y,1/2-z,1/2+x
1/2-y,1/2-z,1/2-x
-x,y,-z
x,-y,-z
-x,-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu 0.25000 0.25000 0.25000
O 0.00000 0.00000 0.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8488659
2 AMCSD 0007351
