data_[Sm4Ge4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7056]
_cell_length_b [7.4133]
_cell_length_c [11.1351]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SmGeS3]
_chemical_formula_sum '[Sm4 Ge4 S12]'
_cell_volume [460.0050]
_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  0.2891  0.1259  0.7475  1.0
  Ge  Ge1  4  0.3456  0.6058  0.9287  1.0
  S  S2  4  0.0699  0.0270  0.2240  1.0
  S  S3  4  0.2139  0.6909  0.0643  1.0
  S  S4  4  0.4266  0.1731  0.0726  1.0
]