data_[Ca12Cu2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8643]
_cell_length_b [11.4041]
_cell_length_c [6.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4065]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6CuN]
_chemical_formula_sum '[Ca12 Cu2 N2]'
_cell_volume [495.4377]
_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  8  0.1976  0.3466  0.7387  1.0
  Ca  Ca1  4  0.2469  0.5000  0.2949  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  N  N3  2  0.0000  0.5000  0.5000  1.0
]