data_global
_chemical_name_mineral 'Coparsite'
loop_
_publ_author_name
'Starova G L'
'Krivovichev S V'
'Filatov S K'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 213 
_journal_year 1998
_journal_page_first 650
_journal_page_last 653
_publ_section_title
;
 Crystal chemistry of inorganic compounds based on chains of oxocentered
 tetrahedra II. Crystal structure of Cu4O2[(As,V)O4]Cl
;
_database_code_amcsd 0019533
_chemical_compound_source 'Tolbachik volcano, Kamchatka, Russia'
_chemical_formula_sum 'Cu4 (As.54 V.46) O6 Cl'
_cell_length_a 5.440
_cell_length_b 11.154
_cell_length_c 10.333
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 626.983
_exptl_crystal_density_diffrn      4.762
_symmetry_space_group_name_H-M 'P b c m'
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_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_
_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