data_NaAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   3.62
_cell_length_c   7.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Br
_chemical_formula_sum   'Na1 As2 Br1'
_cell_volume   117.16
_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
  Na  Na3  1  0.98  0.0  0.42  1.0
  As  As0  1  0.98  0.81  0.09  1.0
  As  As1  1  0.35  0.0  0.27  1.0
  Br  Br2  1  0.82  0.81  0.91  1.0

data_NaAs2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.33
_cell_length_c   7.78
_cell_angle_alpha   105.99
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAs2Br
_chemical_formula_sum   'Na1 As2 Br1'
_cell_volume   117.16
_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
  Na  Na0  1  0.0  0.02  0.58  1.0
  As  As1  1  0.0  0.65  0.73  1.0
  As  As2  1  0.19  0.02  0.91  1.0
  Br  Br3  1  0.19  0.18  0.09  1.0

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