data_[Cd2In2Hg4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [8.5216]
_cell_length_b [7.4920]
_cell_length_c [6.9692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CdIn(HgS2)2]
_chemical_formula_sum '[Cd2 In2 Hg4 S8]'
_cell_volume [444.9359]
_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
[
  Cd  Cd0  2  0.0000  0.8367  0.4972  1.0
  In  In1  2  0.0000  0.1646  0.9971  1.0
  Hg  Hg2  4  0.2499  0.6685  0.9995  1.0
  S  S3  4  0.2461  0.3289  0.8851  1.0
  S  S4  2  0.0000  0.1600  0.3639  1.0
  S  S5  2  0.0000  0.8451  0.8725  1.0
]