data_[Zr12Ga6C4N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ga  1.8100  1.3000  0.7600
  C  2.5500  0.7000  0.3000
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.7702]
_cell_length_b [10.0028]
_cell_length_c [7.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr6Ga3C2N]
_chemical_formula_sum '[Zr12 Ga6 C4 N2]'
_cell_volume [405.5384]
_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
[
  Zr  Zr0  8  0.2260  0.1664  0.1796  1.0
  Zr  Zr1  4  0.2270  0.5000  0.1801  1.0
  Ga  Ga2  4  0.0000  0.1683  0.5000  1.0
  Ga  Ga3  2  0.0000  0.5000  0.5000  1.0
  C  C4  4  0.0000  0.3334  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.0000  1.0
]