data_[Ca1Pr1Ni2P2]
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
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.9258]
_cell_length_b [3.9258]
_cell_length_c [8.2304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [CaPr(NiP)2]
_chemical_formula_sum '[Ca1 Pr1 Ni2 P2]'
_cell_volume [109.8495]
_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  0.5000  1.0
  Pr  Pr1  1  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.3333  0.6667  0.2496  1.0
  P  P3  2  0.3333  0.6667  0.7485  1.0
]