data_NiAs2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   6.2
_cell_angle_alpha   145.29
_cell_angle_beta   145.29
_cell_angle_gamma   49.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Br
_chemical_formula_sum   'Ni1 As2 Br1'
_cell_volume   76.82
_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  0.85  0.0  0.81  1.0
  As  As1  1  0.0  0.85  0.81  1.0
  Br  Br2  1  0.0  0.0  0.62  1.0

data_NiAs2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   114.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiAs2Br
_chemical_formula_sum   'Ni2 As4 Br2'
_cell_volume   153.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  As  As1  4  0.39  0.42  0.96  1.0
  Br  Br2  2  0.12  0.5  0.62  1.0

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