data_Mg2GeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GeBi
_chemical_formula_sum   'Mg2 Ge1 Bi1'
_cell_volume   94.22
_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
  Mg  Mg2  1  0.64  0.07  0.74  1.0
  Mg  Mg3  1  0.64  0.93  0.74  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.27  0.0  0.0  1.0

data_Mg2GeBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   103.33
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2GeBi
_chemical_formula_sum   'Mg2 Ge1 Bi1'
_cell_volume   94.22
_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
  Mg  Mg0  1  0.74  0.64  0.07  1.0
  Mg  Mg1  1  0.74  0.64  0.93  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi3  1  0.0  0.27  0.0  1.0

Mg Mg Ge Bi
Mg Mg Ge Bi 0 1 o - o 2 3 o o o 