data_NiAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.55
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   103.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   90.45
_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
  Ni  Ni3  1  0.83  0.0  0.86  1.0
  As  As0  1  0.15  0.77  0.26  1.0
  Br  Br1  1  0.19  0.0  0.52  1.0
  Br  Br2  1  0.1  0.77  0.39  1.0

data_NiAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.81
_cell_length_c   6.88
_cell_angle_alpha   103.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   90.45
_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
  Ni  Ni0  1  0.0  0.17  0.14  1.0
  As  As1  1  0.23  0.85  0.74  1.0
  Br  Br2  1  0.0  0.81  0.48  1.0
  Br  Br3  1  0.23  0.9  0.61  1.0

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