data_ZnAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   4.79
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAs2Br
_chemical_formula_sum   'Zn1 As2 Br1'
_cell_volume   82.0
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.39  0.66  1.0
  As  As1  1  0.61  0.39  0.0  1.0
  Br  Br2  1  0.61  0.0  0.66  1.0

data_ZnAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.79
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnAs2Br
_chemical_formula_sum   'Zn1 As2 Br1'
_cell_volume   82.0
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.39  0.66  1.0
  As  As2  1  0.61  0.39  0.0  1.0
  Br  Br3  1  0.61  0.0  0.66  1.0

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