data_[Ta2Cr4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8270]
_cell_length_b [10.0955]
_cell_length_c [9.4195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TaCr2(HgS3)2]
_chemical_formula_sum '[Ta2 Cr4 Hg4 S12]'
_cell_volume [545.0624]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Ta  Ta0  2  0.0000  0.0000  0.5000  1.0
  Cr  Cr1  4  0.0000  0.3335  0.5000  1.0
  Hg  Hg2  4  0.0000  0.1638  0.0000  1.0
  S  S3  8  0.2164  0.1720  0.6534  1.0
  S  S4  4  0.2010  0.5000  0.6537  1.0
]