data_[Zr6In2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.2624]
_cell_length_b [7.3768]
_cell_length_c [8.0120]
_cell_angle_alpha [85.4742]
_cell_angle_beta [89.6041]
_cell_angle_gamma [78.7656]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr3InN]
_chemical_formula_sum '[Zr6 In2 N2]'
_cell_volume [188.5257]
_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  2  0.1306  0.2756  0.7497  1.0
  Zr  Zr1  2  0.1935  0.1144  0.1257  1.0
  Zr  Zr2  1  0.0000  0.0000  0.5000  1.0
  Zr  Zr3  1  0.5000  0.5000  0.0000  1.0
  In  In4  2  0.4870  0.3568  0.3777  1.0
  N  N5  2  0.3318  0.8126  0.0633  1.0
]