data_[Sm12P4H2S6]
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
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4659]
_cell_length_b [4.0256]
_cell_length_c [8.0056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0269]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6P2HS3]
_chemical_formula_sum '[Sm12 P4 H2 S6]'
_cell_volume [546.1034]
_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
[
  Sm  Sm0  4  0.0006  0.0000  0.7458  1.0
  Sm  Sm1  4  0.1678  0.5000  0.0857  1.0
  Sm  Sm2  4  0.1691  0.5000  0.5803  1.0
  P  P3  4  0.1636  0.0000  0.3283  1.0
  H  H4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1674  0.0000  0.8342  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]