#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/60/9016079.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_9016079
loop_
_publ_author_name
'Starova, G. L.'
'Krivovichev, S. V.'
'Filatov, S. K.'
_publ_section_title
;
 Crystal chemistry of inorganic compounds based on chains of oxocentered
 tetrahedra II. Crystal structure of Cu~4~O~2~[(As,V)O~4~]Cl
;
_journal_issue                   12
_journal_name_full               'Zeitschrift f\"ur Kristallographie'
_journal_page_first              650
_journal_page_last               653
_journal_paper_doi               10.1524/zkri.1998.213.12.650
_journal_volume                  213
_journal_year                    1998
_chemical_compound_source        'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum            'As0.54 Cl Cu4 O6 V0.46'
_chemical_name_mineral           Coparsite
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.440
_cell_length_b                   11.154
_cell_length_c                   10.333
_cell_formula_units_Z            4
_cell_volume                     626.983
_database_code_amcsd             0019533
_exptl_crystal_density_diffrn    4.762
_cod_original_formula_sum        'Cu4 (As.54 V.46) O6 Cl'
_cod_database_code               9016079
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
x,y,1/2-z
-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.01100 0.00080 0.00600 -0.00190 0.00000 0.00000
Cu2 0.01100 0.00200 0.00620 -0.00190 0.00000 0.00000
Cu3 0.00820 0.00680 0.00660 0.00230 0.00050 0.00020
As 0.00600 0.00210 0.00570 0.00000 0.00000 0.00060
V 0.00600 0.00210 0.00570 0.00000 0.00000 0.00060
O1 0.00800 0.00200 0.00500 -0.00100 -0.00200 0.00200
O2 0.01400 0.00500 0.00500 0.00400 0.00000 0.00300
O3 0.01100 0.00600 0.01000 0.00500 -0.00100 0.00400
Cl 0.01000 0.02800 0.01200 0.00500 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cu1 0.46910 0.35030 0.75000 1.00000 0.00580
Cu2 0.35830 0.41290 0.25000 1.00000 0.00630
Cu3 0.27040 0.55000 0.54100 1.00000 0.00720
As 0.18030 0.25000 0.50000 0.54000 0.00470
V 0.18030 0.25000 0.50000 0.46000 0.00470
O1 0.44900 0.53040 0.37970 1.00000 0.00500
O2 0.37900 0.27750 0.37380 1.00000 0.00800
O3 0.98700 0.62760 0.46530 1.00000 0.00900
Cl 0.11590 0.60180 0.75000 1.00000 0.01600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019533
