data_[Sm28As20S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8096]
_cell_length_b [4.1448]
_cell_length_c [24.4816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm7As5S]
_chemical_formula_sum '[Sm28 As20 S4]'
_cell_volume [1401.2820]
_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  0.0550  0.5000  0.7502  1
  Sm  Sm1  4  0.0856  0.0000  0.8953  1
  Sm  Sm2  4  0.0861  0.0000  0.6049  1
  Sm  Sm3  4  0.1377  0.5000  0.4641  1
  Sm  Sm4  4  0.1379  0.5000  0.0360  1
  Sm  Sm5  4  0.1817  0.0000  0.3221  1
  Sm  Sm6  4  0.1819  0.0000  0.1781  1
  As  As7  4  0.0461  0.5000  0.3520  1
  As  As8  4  0.0467  0.5000  0.1481  1
  As  As9  4  0.2262  0.5000  0.9247  1
  As  As10  4  0.2265  0.5000  0.5752  1
  As  As11  2  0.0000  0.0000  0.0000  1
  As  As12  2  0.0000  0.0000  0.5000  1
  S  S13  4  0.2018  0.0000  0.7489  1
]