data_[Tb4Cr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tb  1.1000  1.7500  0.9815
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6718]
_cell_length_b [5.9562]
_cell_length_c [8.6475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4142]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TbCrS3]
_chemical_formula_sum '[Tb4 Cr4 S12]'
_cell_volume [391.8438]
_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
[
  Tb  Tb0  4  0.3511  0.7402  0.3266  1
  Cr  Cr1  4  0.0902  0.2462  0.9239  1
  S  S2  4  0.0823  0.0613  0.6730  1
  S  S3  4  0.1853  0.5825  0.5590  1
  S  S4  4  0.4069  0.2082  0.3887  1
]