data_[Zn48As32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Ia-3]
_cell_length_a [11.8751]
_cell_length_b [11.8751]
_cell_length_c [11.8751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [206]
_chemical_formula_structural [Zn3As2]
_chemical_formula_sum '[Zn48 As32]'
_cell_volume [1674.6237]
_cell_formula_units_Z [16]
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
[
  Zn  Zn0  48  0.1093  0.6435  0.3815  1
  As  As1  24  0.0000  0.2500  0.2589  1
  As  As2  8  0.0000  0.0000  0.0000  1
]