data_[Ca4Pm6Sm2Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2204]
_cell_length_b [12.5283]
_cell_length_c [7.3166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2978]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Pm3SmSe6]
_chemical_formula_sum '[Ca4 Pm6 Sm2 Se12]'
_cell_volume [624.6634]
_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
[
  Ca  Ca0  4  0.0000  0.3331  0.0000  1
  Pm  Pm1  4  0.0000  0.1682  0.5000  1
  Pm  Pm2  2  0.0000  0.5000  0.5000  1
  Sm  Sm3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2493  0.1678  0.2440  1
  Se  Se5  4  0.2470  0.5000  0.2473  1
]