data_[Co4Sn4Hg4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5522]
_cell_length_b [15.6069]
_cell_length_c [9.1089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CoSnHgS3]
_chemical_formula_sum '[Co4 Sn4 Hg4 S12]'
_cell_volume [504.9940]
_cell_formula_units_Z [4]
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
[
  Co  Co0  4  0.0000  0.0000  0.0000  1
  Sn  Sn1  4  0.0000  0.3486  0.7500  1
  Hg  Hg2  4  0.0000  0.3008  0.2500  1
  S  S3  8  0.0000  0.4077  0.0256  1
  S  S4  4  0.0000  0.0321  0.2500  1
]