data_Cr2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.43
_cell_angle_alpha   131.08
_cell_angle_beta   131.08
_cell_angle_gamma   71.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiGe
_chemical_formula_sum   'Cr2 Ni1 Ge1'
_cell_volume   48.22
_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
  Cr  Cr0  1  0.0  0.83  0.79  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.59  1.0
  Ge  Ge2  1  0.83  0.0  0.79  1.0

data_Cr2NiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   4.43
_cell_angle_alpha   114.46
_cell_angle_beta   114.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2NiGe
_chemical_formula_sum   'Cr2 Ni1 Ge1'
_cell_volume   48.22
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.96  0.79  0.96  1.0
  Ni  Ni2  1  0.59  0.59  0.59  1.0
  Ge  Ge3  1  0.79  0.96  0.96  1.0

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