data_[Ca1Pr1Y1Mg1]
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
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.6713]
_cell_length_b [3.6713]
_cell_length_c [9.7654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CaPrYMg]
_chemical_formula_sum '[Ca1 Pr1 Y1 Mg1]'
_cell_volume [131.6183]
_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  0.0994  1.0
  Pr  Pr1  1  0.5000  0.5000  0.8007  1.0
  Y  Y2  1  0.0000  0.0000  0.5508  1.0
  Mg  Mg3  1  0.5000  0.5000  0.3338  1.0
]