data_[Cu1As1Br1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  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 [P1]
_cell_length_a [7.2727]
_cell_length_b [7.2757]
_cell_length_c [7.5875]
_cell_angle_alpha [101.0346]
_cell_angle_beta [104.1382]
_cell_angle_gamma [117.2611]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuAsBrCl6]
_chemical_formula_sum '[Cu1 As1 Br1 Cl6]'
_cell_volume [323.9540]
_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
[
  Cu  Cu0  1  0.1632  0.8227  0.4687  1.0
  As  As1  1  0.7767  0.2346  0.5044  1.0
  Br  Br2  1  0.0395  0.9387  0.9607  1.0
  Cl  Cl3  1  0.1169  0.0398  0.6909  1.0
  Cl  Cl4  1  0.1683  0.5786  0.6112  1.0
  Cl  Cl5  1  0.4257  0.8476  0.3482  1.0
  Cl  Cl6  1  0.6061  0.3960  0.3951  1.0
  Cl  Cl7  1  0.7654  0.2849  0.7942  1.0
  Cl  Cl8  1  0.9386  0.8575  0.2268  1.0
]