data_NiAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   148.42
_cell_angle_beta   133.13
_cell_angle_gamma   57.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   120.48
_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  0.0  0.0  0.75  1.0
  As  As0  1  0.0  0.71  0.05  1.0
  Br  Br1  1  0.0  0.0  0.96  1.0
  Br  Br2  1  0.86  0.0  0.2  1.0

data_NiAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.43
_cell_length_c   6.82
_cell_angle_alpha   113.43
_cell_angle_beta   105.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   120.48
_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  0.25  0.25  0.25  1.0
  As  As1  1  0.95  0.67  0.67  1.0
  Br  Br2  1  0.04  0.04  0.04  1.0
  Br  Br3  1  0.66  0.8  0.66  1.0

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