data_[Ca4Nb8Cu4N16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nb  1.6000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.2024]
_cell_length_b [10.6042]
_cell_length_c [10.9342]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaNb2CuN4]
_chemical_formula_sum '[Ca4 Nb8 Cu4 N16]'
_cell_volume [371.3065]
_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  0.0000  0.1022  0.7500  1.0
  Nb  Nb1  8  0.0000  0.3701  0.5530  1.0
  Cu  Cu2  4  0.0000  0.1681  0.2500  1.0
  N  N3  8  0.0000  0.2736  0.1058  1.0
  N  N4  4  0.0000  0.0000  0.0000  1.0
  N  N5  4  0.0000  0.4422  0.7500  1.0
]