data_Mg3Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   116.96
_cell_angle_beta   116.96
_cell_angle_gamma   116.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ge
_chemical_formula_sum   'Mg3 Ge1'
_cell_volume   84.04
_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  Mg1  1  0.55  0.59  0.01  1.0
  Mg  Mg2  1  0.45  0.59  0.01  1.0
  Mg  Mg3  1  0.0  0.83  0.01  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_Mg3Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   116.96
_cell_angle_beta   100.15
_cell_angle_gamma   100.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ge
_chemical_formula_sum   'Mg3 Ge1'
_cell_volume   84.04
_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  0.01  0.46  0.43  1.0
  Mg  Mg1  1  0.01  0.56  0.43  1.0
  Mg  Mg2  1  0.01  0.01  0.19  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Mg Mg Mg Ge