data_NiGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.62
_cell_length_c   7.31
_cell_angle_alpha   90.0
_cell_angle_beta   104.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeBr2
_chemical_formula_sum   'Ni1 Ge1 Br2'
_cell_volume   96.11
_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  0.81  0.0  0.34  1.0
  Ge  Ge2  1  0.49  0.81  0.92  1.0
  Br  Br0  1  0.72  0.81  0.66  1.0
  Br  Br1  1  0.76  0.0  0.7  1.0

data_NiGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.75
_cell_length_c   7.31
_cell_angle_alpha   104.42
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeBr2
_chemical_formula_sum   'Ni1 Ge1 Br2'
_cell_volume   96.11
_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  0.19  0.66  1.0
  Ge  Ge1  1  0.19  0.51  0.08  1.0
  Br  Br2  1  0.0  0.24  0.3  1.0
  Br  Br3  1  0.19  0.28  0.34  1.0

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