data_[Sm4Cr4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7952]
_cell_length_b [3.7618]
_cell_length_c [12.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmCrS3]
_chemical_formula_sum '[Sm4 Cr4 S12]'
_cell_volume [378.3510]
_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
[
  Sm  Sm0  4  0.0856  0.2500  0.8272  1.0
  Cr  Cr1  4  0.1642  0.7500  0.5502  1.0
  S  S2  4  0.0078  0.7500  0.3931  1.0
  S  S3  4  0.1572  0.7500  0.9922  1.0
  S  S4  4  0.1939  0.2500  0.2136  1.0
]