data_[Zr8Ni8As12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8698]
_cell_length_b [3.8111]
_cell_length_c [10.7537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.1927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ni2As3]
_chemical_formula_sum '[Zr8 Ni8 As12]'
_cell_volume [475.6913]
_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  4  0.0890  0.5000  0.9382  1
  Zr  Zr1  4  0.2400  0.5000  0.3482  1
  Ni  Ni2  4  0.0500  0.0000  0.3141  1
  Ni  Ni3  4  0.0970  0.5000  0.6762  1
  As  As4  4  0.1028  0.0000  0.1411  1
  As  As5  4  0.1053  0.5000  0.4652  1
  As  As6  4  0.1694  0.0000  0.8271  1
]