data_MgZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   5.38
_cell_angle_alpha   104.1
_cell_angle_beta   104.1
_cell_angle_gamma   32.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ge
_chemical_formula_sum   'Mg1 Zr2 Ge1'
_cell_volume   84.97
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.41  0.0  0.81  1.0
  Zr  Zr3  1  0.77  0.0  0.4  1.0
  Ge  Ge0  1  0.59  0.0  0.6  1.0

data_MgZr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.38
_cell_length_c   5.5
_cell_angle_alpha   104.1
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Ge
_chemical_formula_sum   'Mg1 Zr2 Ge1'
_cell_volume   84.97
_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  0.0  0.4  0.77  1.0
  Zr  Zr2  1  0.0  0.81  0.41  1.0
  Ge  Ge3  1  0.0  0.6  0.59  1.0

Mg Zr Zr Ge