data_Cu2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.31
_cell_angle_alpha   104.32
_cell_angle_beta   104.32
_cell_angle_gamma   37.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiGe
_chemical_formula_sum   'Cu2 Ni1 Ge1'
_cell_volume   49.72
_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
  Cu  Cu0  1  0.27  0.0  0.09  1.0
  Cu  Cu1  1  0.21  0.0  0.21  1.0
  Ni  Ni3  1  0.02  0.0  0.15  1.0
  Ge  Ge2  1  0.63  0.0  0.95  1.0

data_Cu2NiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   4.31
_cell_length_c   4.43
_cell_angle_alpha   104.32
_cell_angle_beta   108.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiGe
_chemical_formula_sum   'Cu2 Ni1 Ge1'
_cell_volume   49.72
_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
  Cu  Cu0  1  0.0  0.09  0.27  1.0
  Cu  Cu1  1  0.0  0.21  0.21  1.0
  Ni  Ni2  1  0.0  0.15  0.02  1.0
  Ge  Ge3  1  0.0  0.95  0.63  1.0

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