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 [Cmmm]
_cell_length_a [8.7746]
_cell_length_b [12.2707]
_cell_length_c [3.6663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SmCrS3]
_chemical_formula_sum '[Sm4 Cr4 S12]'
_cell_volume [394.7537]
_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  2  0.0000  0.0000  0.0000  1
  Sm  Sm1  2  0.0000  0.5000  0.5000  1
  Cr  Cr2  4  0.2500  0.2500  0.0000  1
  S  S3  8  0.1977  0.1243  0.5000  1
  S  S4  4  0.0000  0.3275  0.0000  1
]