data_[As1Br1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6735]
_cell_length_b [7.4054]
_cell_length_c [7.4576]
_cell_angle_alpha [114.6099]
_cell_angle_beta [106.2331]
_cell_angle_gamma [103.6356]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AsBrCl6]
_chemical_formula_sum '[As1 Br1 Cl6]'
_cell_volume [294.3755]
_cell_formula_units_Z [1]
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
[
  As  As0  1  0.0000  0.0000  0.0000  1.0
  Br  Br1  1  0.0000  0.5000  0.5000  1.0
  Cl  Cl2  2  0.1006  0.8838  0.6908  1.0
  Cl  Cl3  2  0.1623  0.8140  0.1172  1.0
  Cl  Cl4  2  0.3350  0.2876  0.1931  1.0
]