data_[Ca4Pr4Si4N12]
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
  Si  1.9000  1.1000  0.5400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6838]
_cell_length_b [3.8094]
_cell_length_c [7.1504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaPrSiN3]
_chemical_formula_sum '[Ca4 Pr4 Si4 N12]'
_cell_volume [331.1491]
_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  0.1503  0.5000  0.5710  1
  Pr  Pr1  4  0.1496  0.5000  0.0809  1
  Si  Si2  4  0.0011  0.0000  0.7438  1
  N  N3  4  0.0031  0.5000  0.7512  1
  N  N4  4  0.1464  0.0000  0.3270  1
  N  N5  4  0.1496  0.0000  0.8215  1
]