data_[Ca7Pr1N3]
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
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [7.3227]
_cell_length_b [7.3227]
_cell_length_c [6.3197]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca7PrN3]
_chemical_formula_sum '[Ca7 Pr1 N3]'
_cell_volume [293.4736]
_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  3  0.0174  0.5087  0.5654  1.0
  Ca  Ca1  3  0.3179  0.1589  0.0084  1.0
  Ca  Ca2  1  0.3333  0.6667  0.9932  1.0
  Pr  Pr3  1  0.0000  0.0000  0.5755  1.0
  N  N4  3  0.1630  0.3259  0.7750  1.0
]