data_[Ca4Pm20Y12]
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 [Cmcm]
_cell_length_a [17.2619]
_cell_length_b [9.9603]
_cell_length_c [7.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaPm5Y3]
_chemical_formula_sum '[Ca4 Pm20 Y12]'
_cell_volume [1228.5226]
_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  0.3167  0.7500  1
  Pm  Pm1  8  0.1554  0.1506  0.2500  1
  Pm  Pm2  8  0.1823  0.1784  0.7500  1
  Pm  Pm3  4  0.0000  0.3413  0.2500  1
  Y  Y4  8  0.1670  0.5000  0.0000  1
  Y  Y5  4  0.0000  0.0000  0.0000  1
]