data_NiGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   5.36
_cell_angle_alpha   92.65
_cell_angle_beta   92.65
_cell_angle_gamma   35.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeBr2
_chemical_formula_sum   'Ni1 Ge1 Br2'
_cell_volume   117.12
_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  0.72  0.0  0.12  1.0
  Ge  Ge2  1  0.21  0.0  0.59  1.0
  Br  Br0  1  0.34  0.0  0.26  1.0
  Br  Br1  1  0.89  0.0  0.05  1.0

data_NiGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   5.36
_cell_length_c   6.14
_cell_angle_alpha   92.65
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeBr2
_chemical_formula_sum   'Ni1 Ge1 Br2'
_cell_volume   117.12
_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  0.12  0.72  1.0
  Ge  Ge1  1  0.0  0.59  0.21  1.0
  Br  Br2  1  0.0  0.05  0.89  1.0
  Br  Br3  1  0.0  0.26  0.34  1.0

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