data_[Ca2Pr2Er2]
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
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.6973]
_cell_length_b [3.6973]
_cell_length_c [15.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaPrEr]
_chemical_formula_sum '[Ca2 Pr2 Er2]'
_cell_volume [214.0234]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9974  1.0
  Pr  Pr1  2  0.0000  0.0000  0.6774  1.0
  Er  Er2  2  0.0000  0.0000  0.3252  1.0
]