data_Cr2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.57
_cell_angle_alpha   96.86
_cell_angle_beta   96.86
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CuGe
_chemical_formula_sum   'Cr2 Cu1 Ge1'
_cell_volume   50.58
_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  0.48  0.0  0.46  1.0
  Cr  Cr1  1  0.66  0.0  0.46  1.0
  Cu  Cu2  1  0.96  0.0  0.24  1.0
  Ge  Ge3  1  0.21  0.0  0.17  1.0

data_Cr2CuGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.44
_cell_length_c   4.57
_cell_angle_alpha   96.86
_cell_angle_beta   90.0
_cell_angle_gamma   107.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CuGe
_chemical_formula_sum   'Cr2 Cu1 Ge1'
_cell_volume   50.58
_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  0.34  0.54  1.0
  Cr  Cr1  1  0.0  0.52  0.54  1.0
  Cu  Cu2  1  0.0  0.04  0.76  1.0
  Ge  Ge3  1  0.0  0.79  0.83  1.0

Cr Cr Cu Ge
Cr Cr Cu Ge 0 1 o o o 2 3 + o o 