data_MnZn2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   137.23
_cell_angle_beta   137.23
_cell_angle_gamma   62.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ge
_chemical_formula_sum   'Mn1 Zn2 Ge1'
_cell_volume   57.31
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.83  0.0  0.15  1.0
  Zn  Zn3  1  0.0  0.83  0.15  1.0
  Ge  Ge0  1  0.0  0.0  0.29  1.0

data_MnZn2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   121.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnZn2Ge
_chemical_formula_sum   'Mn2 Zn4 Ge2'
_cell_volume   114.63
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.09  0.09  0.32  1.0
  Ge  Ge2  2  0.0  0.0  0.29  1.0

Mn Zn Zn Ge
Mn Zn Zn Ge 0 1 - o o 0 2 o - o 0 3 o o o 1 3 + o o 2 3 o + o 