data_[Sm28P20S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0558]
_cell_length_b [13.4999]
_cell_length_c [23.9921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sm7P5S]
_chemical_formula_sum '[Sm28 P20 S4]'
_cell_volume [1313.6569]
_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  8  0.0000  0.1376  0.0357  1
  Sm  Sm1  8  0.0000  0.3204  0.6760  1
  Sm  Sm2  8  0.0000  0.4135  0.1040  1
  Sm  Sm3  4  0.0000  0.0481  0.7500  1
  P  P4  8  0.0000  0.0456  0.1466  1
  P  P5  8  0.0000  0.2268  0.5748  1
  P  P6  4  0.0000  0.5000  0.0000  1
  S  S7  4  0.0000  0.2988  0.2500  1
]