data_[Ca1Pr4Y15]
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
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1248]
_cell_length_b [5.1248]
_cell_length_c [25.5137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaPr4Y15]
_chemical_formula_sum '[Ca1 Pr4 Y15]'
_cell_volume [670.0692]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Pr  Pr1  2  0.0000  0.0000  0.2007  1
  Pr  Pr2  2  0.0000  0.0000  0.4002  1
  Y  Y3  4  0.0000  0.5000  0.1031  1
  Y  Y4  4  0.0000  0.5000  0.3008  1
  Y  Y5  2  0.0000  0.5000  0.5000  1
  Y  Y6  2  0.5000  0.5000  0.2000  1
  Y  Y7  2  0.5000  0.5000  0.4001  1
  Y  Y8  1  0.5000  0.5000  0.0000  1
]