data_[Zr8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.9688]
_cell_length_b [13.0785]
_cell_length_c [5.1966]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [ZrAs]
_chemical_formula_sum '[Zr8 As8]'
_cell_volume [337.6958]
_cell_formula_units_Z [8]
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  0.0000  0.2643  0.1681  1
  Zr  Zr1  4  0.0000  0.3947  0.6458  1
  As  As2  4  0.0000  0.1800  0.6729  1
  As  As3  2  0.0000  0.0000  0.2195  1
  As  As4  2  0.0000  0.5000  0.1390  1
]