data_NiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   6.62
_cell_angle_alpha   97.54
_cell_angle_beta   97.54
_cell_angle_gamma   31.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSe2Br
_chemical_formula_sum   'Ni1 Se2 Br1'
_cell_volume   97.48
_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  Ni1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.78  0.0  0.51  1.0
  Se  Se3  1  0.66  0.0  0.04  1.0
  Br  Br0  1  0.72  0.0  0.28  1.0

data_NiSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   5.37
_cell_length_c   6.62
_cell_angle_alpha   97.54
_cell_angle_beta   90.0
_cell_angle_gamma   105.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSe2Br
_chemical_formula_sum   'Ni1 Se2 Br1'
_cell_volume   97.48
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.22  0.49  1.0
  Se  Se2  1  0.0  0.34  0.96  1.0
  Br  Br3  1  0.0  0.28  0.72  1.0

Ni Se Se Br
Ni Se Se Br 0 2 - o o 1 3 o o o 2 3 o o o 