data_global
_chemical_name_mineral 'Vergasovaite'
loop_
_publ_author_name
'Berlepsch P'
'Armbruster T'
'Brugger J'
'Bykova E Y'
'Kartashov P M'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 11 
_journal_year 1999
_journal_page_first 101
_journal_page_last 110
_publ_section_title
;
 The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4],
 and its relation to synthetic Cu3O[MoO4]2
;
_database_code_amcsd 0006764
_chemical_formula_sum 'Cu3 Mo.742 S1.258 O9'
_cell_length_a 7.421
_cell_length_b 6.754
_cell_length_c 13.624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 682.854
_exptl_crystal_density_diffrn      4.340
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-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   0.00000   0.00000   0.50000   1.00000   0.02052
Cu2   0.83670  -0.25000   0.34104   1.00000   0.02875
Cu3   0.67310  -0.25000   0.55569   1.00000   0.02900
Mo1   0.74740   0.25000   0.31217   0.74200   0.01938
S1   0.74740   0.25000   0.31217   0.25800   0.01938
S2   0.33550  -0.25000   0.39800   1.00000   0.02495
O1   0.89200  -0.25000   0.47940   1.00000   0.01874
O2   0.77380  -0.25000   0.20330   1.00000   0.05573
O3   0.53360  -0.25000   0.40750   1.00000   0.05066
O4   0.26250  -0.07270   0.44700   1.00000   0.03331
O5   0.86650   0.04050   0.34660   1.00000   0.03318
O6   0.70310   0.25000   0.19150   1.00000   0.04686
O7   0.54560   0.25000   0.37380   1.00000   0.04306
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 0.01290 0.01610 0.01950 -0.00060 -0.00060 -0.00130
Cu2 0.03200 0.02190 0.01420 0.00000 -0.00230 0.00000
Cu3 0.02120 0.01990 0.02760 0.00000 0.00960 0.00000
Mo1 0.01300 0.01570 0.01720 0.00000 -0.00050 0.00000
S1 0.01300 0.01570 0.01720 0.00000 -0.00050 0.00000
S2 0.01760 0.02080 0.02060 0.00000 0.00190 0.00000
O1 0.01600 0.01600 0.01300 0.00000 0.00400 0.00000
O2 0.07500 0.03500 0.02300 0.00000 0.00000 0.00000
O3 0.01900 0.03700 0.06300 0.00000 0.01400 0.00000
O4 0.02100 0.03000 0.02800 -0.00400 0.00200 0.00100
O5 0.02800 0.02600 0.02500 0.00300 -0.00100 -0.00700
O6 0.03600 0.02700 0.04900 0.00000 -0.00600 0.00000
O7 0.02900 0.03800 0.03700 0.00000 0.01400 0.00000