data_[As1Se2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3395]
_cell_length_b [3.7865]
_cell_length_c [5.5044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9465]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AsSe2Br]
_chemical_formula_sum '[As1 Se2 Br1]'
_cell_volume [107.0057]
_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  0.1109  0.0000  0.5919  1
  Se  Se1  1  0.4639  0.5000  0.7372  1
  Se  Se2  1  0.9193  0.0000  0.9200  1
  Br  Br3  1  0.5059  0.5000  0.2509  1
]