data_NiAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.44
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   86.28
_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  0.0  1.0
  As  As0  1  0.17  0.0  0.77  1.0
  Br  Br1  1  0.76  0.72  0.01  1.0
  Br  Br2  1  0.57  0.72  0.53  1.0

data_NiAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.44
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   97.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAsBr2
_chemical_formula_sum   'Ni1 As1 Br2'
_cell_volume   86.28
_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  0.0  0.0  1.0
  As  As1  1  0.17  0.0  0.77  1.0
  Br  Br2  1  0.57  0.72  0.53  1.0
  Br  Br3  1  0.76  0.72  0.01  1.0

Ni As Br Br