data_Mg2CuGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15
_cell_length_b   3.15
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuGe
_chemical_formula_sum   'Mg2 Cu1 Ge1'
_cell_volume   74.17
_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
  Mg  Mg2  1  0.0  0.0  0.32  1.0
  Mg  Mg3  1  0.58  0.58  0.19  1.0
  Cu  Cu0  1  0.0  0.0  0.88  1.0
  Ge  Ge1  1  0.58  0.58  0.29  1.0

data_Mg2CuGe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2CuGe
_chemical_formula_sum   'Mg4 Cu2 Ge2'
_cell_volume   148.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mg  Mg0  2  0.0  0.0  0.32  1.0
  Mg  Mg1  2  0.08  0.5  0.19  1.0
  Cu  Cu2  2  0.0  0.0  0.88  1.0
  Ge  Ge3  2  0.08  0.5  0.29  1.0

Mg Mg Cu Ge
Mg Mg Cu Ge 0 3 - - o 0 3 - o o 0 3 o - o 0 1 - - o 0 1 - o o 0 1 o - o 0 2 o o - 1 3 o o o 1 2 + + - 1 2 + o - 1 2 o + - 1 2 o o - 2 3 - - + 2 2 + o o 2 2 o + o 