data_[Ca1Pm12Y3]
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
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1588]
_cell_length_b [5.1588]
_cell_length_c [20.6082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ca(Pm4Y)3]
_chemical_formula_sum '[Ca1 Pm12 Y3]'
_cell_volume [548.4585]
_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
  Pm  Pm1  4  0.0000  0.5000  0.1293  1
  Pm  Pm2  4  0.0000  0.5000  0.3762  1
  Pm  Pm3  2  0.5000  0.5000  0.2508  1
  Pm  Pm4  1  0.5000  0.5000  0.0000  1
  Pm  Pm5  1  0.5000  0.5000  0.5000  1
  Y  Y6  2  0.0000  0.0000  0.2514  1
  Y  Y7  1  0.0000  0.0000  0.5000  1
]