data_[Sm12Te6P2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2401]
_cell_length_b [12.5723]
_cell_length_c [7.5487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7638]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Te3PS2]
_chemical_formula_sum '[Sm12 Te6 P2 S4]'
_cell_volume [650.5981]
_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  8  0.2340  0.1650  0.2068  1.0
  Sm  Sm1  4  0.2391  0.5000  0.2070  1.0
  Te  Te2  4  0.0000  0.1671  0.5000  1.0
  Te  Te3  2  0.0000  0.5000  0.5000  1.0
  P  P4  2  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.3332  0.0000  1.0
]