data_GaNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.21
_cell_angle_alpha   90.17
_cell_angle_beta   90.17
_cell_angle_gamma   34.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNi2Br
_chemical_formula_sum   'Ga1 Ni2 Br1'
_cell_volume   64.91
_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
  Ga  Ga1  1  0.23  0.0  0.45  1.0
  Ni  Ni2  1  0.55  0.0  0.39  1.0
  Ni  Ni3  1  0.55  0.0  0.04  1.0
  Br  Br0  1  0.18  0.0  0.93  1.0

data_GaNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.54
_cell_length_c   5.97
_cell_angle_alpha   107.25
_cell_angle_beta   90.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaNi2Br
_chemical_formula_sum   'Ga1 Ni2 Br1'
_cell_volume   64.91
_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
  Ga  Ga0  1  0.55  0.0  0.77  1.0
  Ni  Ni1  1  0.61  0.0  0.45  1.0
  Ni  Ni2  1  0.96  0.0  0.45  1.0
  Br  Br3  1  0.07  0.0  0.82  1.0

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