data_[Sr2Pr6Sm4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0867]
_cell_length_b [12.2457]
_cell_length_c [7.1156]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5534]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrPr3(SmS3)2]
_chemical_formula_sum '[Sr2 Pr6 Sm4 S12]'
_cell_volume [581.8921]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.0000  1.0
  Pr  Pr1  4  0.0000  0.1637  0.5000  1.0
  Pr  Pr2  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm3  4  0.0000  0.3330  0.0000  1.0
  S  S4  8  0.2483  0.3303  0.7534  1.0
  S  S5  4  0.2414  0.5000  0.2415  1.0
]