data_[Ca8Ni6N10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9509]
_cell_length_b [3.5773]
_cell_length_c [9.2766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.3897]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca4Ni3N5]
_chemical_formula_sum '[Ca8 Ni6 N10]'
_cell_volume [336.0111]
_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  0.1073  0.0000  0.4234  1
  Ca  Ca1  4  0.2433  0.5000  0.1778  1
  Ni  Ni2  4  0.0555  0.5000  0.8386  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  N  N4  4  0.0939  0.5000  0.6626  1
  N  N5  4  0.2034  0.5000  0.6258  1
  N  N6  2  0.0000  0.5000  0.0000  1
]