data_MgZrGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.5
_cell_angle_alpha   138.05
_cell_angle_beta   138.05
_cell_angle_gamma   60.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrGe2
_chemical_formula_sum   'Mg1 Zr1 Ge2'
_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  Mg2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.97  0.37  1.0
  Ge  Ge0  1  0.0  0.0  0.74  1.0
  Ge  Ge1  1  0.97  0.0  0.37  1.0

data_MgZrGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.5
_cell_angle_alpha   110.97
_cell_angle_beta   110.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrGe2
_chemical_formula_sum   'Mg1 Zr1 Ge2'
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.4  0.37  0.4  1.0
  Ge  Ge2  1  0.37  0.4  0.4  1.0
  Ge  Ge3  1  0.74  0.74  0.74  1.0

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