data_Mg2ZrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   4.18
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrGe
_chemical_formula_sum   'Mg2 Zr1 Ge1'
_cell_volume   82.67
_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  0.79  0.09  0.04  1.0
  Mg  Mg2  1  0.23  0.0  0.5  1.0
  Zr  Zr3  1  0.62  0.09  0.24  1.0
  Ge  Ge0  1  0.13  0.0  0.31  1.0

data_Mg2ZrGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.18
_cell_length_c   6.17
_cell_angle_alpha   90.0
_cell_angle_beta   101.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrGe
_chemical_formula_sum   'Mg2 Zr1 Ge1'
_cell_volume   82.67
_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  0.23  0.0  0.5  1.0
  Mg  Mg1  1  0.79  0.09  0.04  1.0
  Zr  Zr2  1  0.62  0.09  0.24  1.0
  Ge  Ge3  1  0.13  0.0  0.31  1.0

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