data_[Ca4Pr4Y12]
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 [Cmmm]
_cell_length_a [5.4794]
_cell_length_b [11.5123]
_cell_length_c [11.2273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaPrY3]
_chemical_formula_sum '[Ca4 Pr4 Y12]'
_cell_volume [708.2252]
_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  0.3441  0.5000  1
  Pr  Pr1  4  0.0000  0.1342  0.0000  1
  Y  Y2  8  0.0000  0.3479  0.1933  1
  Y  Y3  4  0.0000  0.0000  0.3174  1
]