data_AsSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsSe2Br
_chemical_formula_sum   'As1 Se2 Br1'
_cell_volume   98.82
_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  0.0  0.0  0.0  1.0
  Se  Se2  1  0.8  0.0  0.09  1.0
  Se  Se3  1  0.8  0.0  0.07  1.0
  Br  Br1  1  0.0  0.0  0.58  1.0

data_AsSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   11.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsSe2Br
_chemical_formula_sum   'As1 Se2 Br1'
_cell_volume   98.82
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  0.8  0.0  0.07  1.0
  Se  Se2  1  0.8  0.0  0.09  1.0
  Br  Br3  1  0.0  0.0  0.58  1.0

As Se Se Br
As Se Se Br 0 2 - o o 0 1 - o o 1 2 o o o 3 3 + + o 3 3 o + o 3 3 + o o 