data_[Ca4Pr8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1941]
_cell_length_b [13.9369]
_cell_length_c [14.3820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca(PrSe2)2]
_chemical_formula_sum '[Ca4 Pr8 Se16]'
_cell_volume [840.6786]
_cell_formula_units_Z [4]
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  0.3852  0.2500  1.0
  Pr  Pr1  8  0.0000  0.1341  0.0736  1.0
  Se  Se2  8  0.0000  0.2246  0.6210  1.0
  Se  Se3  4  0.0000  0.0295  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]