data_[Ca3Pm12Sm3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.2878]
_cell_length_b [8.2878]
_cell_length_c [20.2718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaPm4SmS8]
_chemical_formula_sum '[Ca3 Pm12 Sm3 S24]'
_cell_volume [1205.8813]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.3750  1
  Pm  Pm1  9  0.1691  0.3382  0.8327  1
  Pm  Pm2  3  0.0000  0.0000  0.6248  1
  Sm  Sm3  3  0.0000  0.0000  0.0020  1
  S  S4  9  0.0242  0.5121  0.7526  1
  S  S5  9  0.1781  0.3561  0.5811  1
  S  S6  3  0.0000  0.0000  0.2411  1
  S  S7  3  0.0000  0.0000  0.7580  1
]