data_NiGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   3.47
_cell_angle_alpha   107.74
_cell_angle_beta   107.74
_cell_angle_gamma   115.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeB2
_chemical_formula_sum   'Ni1 Ge1 B2'
_cell_volume   45.25
_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
  Ge  Ge2  1  0.23  0.0  0.0  1.0
  B  B0  1  0.12  0.78  0.0  1.0
  B  B1  1  0.12  0.22  0.0  1.0

data_NiGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   3.77
_cell_length_c   4.21
_cell_angle_alpha   110.43
_cell_angle_beta   107.74
_cell_angle_gamma   103.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiGeB2
_chemical_formula_sum   'Ni1 Ge1 B2'
_cell_volume   45.25
_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
  Ge  Ge1  1  0.0  0.0  0.23  1.0
  B  B2  1  0.22  0.22  0.33  1.0
  B  B3  1  0.78  0.78  0.9  1.0

Ni Ge B B
Ni Ge B B 0 3 o o o 0 1 o o o 1 2 o - o 