data_[Ti2Cr4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  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 [5.7160]
_cell_length_b [9.8955]
_cell_length_c [9.3069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCr2(HgS3)2]
_chemical_formula_sum '[Ti2 Cr4 Hg4 S12]'
_cell_volume [514.1713]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.5000  1
  Cr  Cr1  4  0.0000  0.3337  0.5000  1
  Hg  Hg2  4  0.0000  0.1666  0.0000  1
  S  S3  8  0.2260  0.1716  0.6559  1
  S  S4  4  0.2120  0.5000  0.6563  1
]