data_[Sb6As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7391]
_cell_length_b [20.4991]
_cell_length_c [17.1533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [SbAs]
_chemical_formula_sum '[Sb6 As6]'
_cell_volume [1314.7812]
_cell_formula_units_Z [6]
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
[
  Sb  Sb0  2  0.0000  0.1032  0.4581  1
  Sb  Sb1  2  0.0000  0.3220  0.5458  1
  Sb  Sb2  1  0.0000  0.0000  0.5712  1
  Sb  Sb3  1  0.5000  0.5000  0.5261  1
  As  As4  2  0.0000  0.4227  0.4458  1
  As  As5  2  0.5000  0.1637  0.5435  1
  As  As6  2  0.5000  0.2635  0.4583  1
]