data_[Ca6N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4374]
_cell_length_b [3.6321]
_cell_length_c [9.6576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0238]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3N4]
_chemical_formula_sum '[Ca6 N8]'
_cell_volume [225.8056]
_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  0.1667  0.5000  0.2632  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  N  N2  4  0.0695  0.0000  0.5378  1.0
  N  N3  4  0.1658  0.5000  0.8404  1.0
]