data_[Ca2La6Pr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.7001]
_cell_length_b [4.2790]
_cell_length_c [8.5748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaLa3(PrSe3)2]
_chemical_formula_sum '[Ca2 La6 Pr4 Se12]'
_cell_volume [668.4839]
_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  2  0.0000  0.5000  0.0000  1.0
  La  La1  4  0.1701  0.0000  0.8342  1.0
  La  La2  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr3  4  0.1707  0.0000  0.3376  1.0
  Se  Se4  4  0.0004  0.0000  0.2422  1.0
  Se  Se5  4  0.1619  0.5000  0.0825  1.0
  Se  Se6  4  0.1645  0.5000  0.5819  1.0
]