data_[Zr8Ta16As12N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.0307]
_cell_length_b [5.8055]
_cell_length_c [12.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4548]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2Ta4(AsN)3]
_chemical_formula_sum '[Zr8 Ta16 As12 N12]'
_cell_volume [703.6840]
_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
[
  Zr  Zr0  8  0.0505  0.4159  0.8975  1
  Ta  Ta1  8  0.1136  0.0777  0.0885  1
  Ta  Ta2  8  0.2177  0.0870  0.4118  1
  As  As3  8  0.1769  0.4056  0.2495  1
  As  As4  4  0.0000  0.0628  0.7500  1
  N  N5  8  0.0808  0.2557  0.5000  1
  N  N6  4  0.2500  0.2500  0.0000  1
]