data_[Ca2Tb6Pr4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  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 [18.2634]
_cell_length_b [4.1439]
_cell_length_c [8.3854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9539]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTb3(PrSe3)2]
_chemical_formula_sum '[Ca2 Tb6 Pr4 Se12]'
_cell_volume [615.8907]
_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
  Tb  Tb1  4  0.1703  0.0000  0.8302  1.0
  Tb  Tb2  2  0.0000  0.5000  0.5000  1.0
  Pr  Pr3  4  0.1720  0.0000  0.3419  1.0
  Se  Se4  4  0.0027  0.0000  0.7495  1.0
  Se  Se5  4  0.1607  0.5000  0.5911  1.0
  Se  Se6  4  0.1655  0.5000  0.0721  1.0
]