data_Mg2MnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   2.9
_cell_angle_alpha   99.94
_cell_angle_beta   99.94
_cell_angle_gamma   117.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnGe
_chemical_formula_sum   'Mg2 Mn1 Ge1'
_cell_volume   73.52
_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  0.95  0.66  0.37  1.0
  Mg  Mg2  1  0.95  0.34  0.37  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.87  0.0  0.0  1.0

data_Mg2MnGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   117.11
_cell_angle_beta   99.94
_cell_angle_gamma   99.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnGe
_chemical_formula_sum   'Mg2 Mn1 Ge1'
_cell_volume   73.52
_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  0.37  0.95  0.66  1.0
  Mg  Mg1  1  0.37  0.95  0.34  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.0  0.87  0.0  1.0

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