data_global
_chemical_name_mineral 'Versiliaite'
loop_
_publ_author_name
'Mellini M'
'Merlino S'
_journal_name_full 'American Mineralogist'
_journal_volume 64 
_journal_year 1979
_journal_page_first 1235
_journal_page_last 1242
_publ_section_title
;
 Versiliaite and apuanite: Derivative structures related to schafarzikite
;
_database_code_amcsd 0000750
_chemical_formula_sum 'Fe5 Sb5.9 Zn.5 As.6 S.8 O16'
_cell_length_a 8.492
_cell_length_b 8.326
_cell_length_c 11.938
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 844.069
_exptl_crystal_density_diffrn      5.339
_symmetry_space_group_name_H-M 'P b a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '1/2-x,1/2+y,z'
  '1/2+x,1/2-y,-z'
  '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
_atom_site_occupancy
Fe(1)   0.30840   0.31930   0.00000   0.75000
Sb(1)   0.30840   0.31930   0.00000   0.25000
Fe(2)   0.00000   0.50000   0.37520   1.00000
Fe(3)   0.00000   0.50000   0.12390   0.75000
Zn(3)   0.00000   0.50000   0.12390   0.25000
Sb(1)   0.17110   0.16710   0.24500   0.90000
As(1)   0.17110   0.16710   0.24500   0.10000
Sb(2)   0.33030   0.32920   0.50000   0.90000
As(2)   0.33030   0.32920   0.50000   0.10000
S   0.50000   0.50000   0.00000   0.80000
O(1)   0.36100   0.09930   0.50000   1.00000
O(2)   0.40030   0.13600   0.24380   1.00000
O(3)   0.32340   0.81760   0.37640   1.00000
O(4)   0.18550   0.34280   0.13570   1.00000
O(5)   0.60700   0.89150   0.00000   1.00000
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
Fe(1) 0.01534 0.01896 0.01083 0.00752 0.00000 0.00000
Sb(1) 0.01534 0.01896 0.01083 0.00752 0.00000 0.00000
Fe(2) 0.00256 0.00457 0.00505 0.00000 0.00000 0.00000
Fe(3) 0.00365 0.00351 0.00650 0.00107 0.00000 0.00000
Zn(3) 0.00365 0.00351 0.00650 0.00107 0.00000 0.00000
Sb(1) 0.00219 0.00176 0.00505 0.00107 -0.00103 0.00000
As(1) 0.00219 0.00176 0.00505 0.00107 -0.00103 0.00000
Sb(2) 0.00219 0.00527 0.00722 0.00143 0.00000 0.00000
As(2) 0.00219 0.00527 0.00722 0.00143 0.00000 0.00000
S 0.00694 0.01124 0.02527 -0.00179 0.00000 0.00000
O(1) 0.00585 0.00527 0.01588 0.00251 0.00000 0.00000
O(2) 0.00438 0.00457 0.01372 0.00179 -0.00051 0.00352
O(3) 0.01096 0.01018 0.01444 -0.00143 -0.00411 0.00554
O(4) 0.00585 0.01124 0.01083 0.00752 -0.00051 -0.00201
O(5) 0.00548 0.00702 0.01227 0.00394 0.00000 0.00000