data_[Ca12P2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6705]
_cell_length_b [4.8616]
_cell_length_c [8.6656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.5545]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6PN2]
_chemical_formula_sum '[Ca12 P2 N4]'
_cell_volume [444.8383]
_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  4  0.0298  0.0000  0.1959  1.0
  Ca  Ca1  4  0.1583  0.5000  0.5985  1.0
  Ca  Ca2  4  0.2091  0.5000  0.0818  1.0
  P  P3  2  0.0000  0.0000  0.5000  1.0
  N  N4  4  0.1772  0.0000  0.0830  1.0
]