data_MgNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.77
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Ge
_chemical_formula_sum   'Mg1 Ni2 Ge1'
_cell_volume   54.99
_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
  Ni  Ni2  1  0.32  0.88  0.4  1.0
  Ni  Ni3  1  0.09  0.88  0.85  1.0
  Ge  Ge0  1  0.32  0.0  0.62  1.0

data_MgNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.77
_cell_length_c   5.42
_cell_angle_alpha   90.0
_cell_angle_beta   104.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgNi2Ge
_chemical_formula_sum   'Mg1 Ni2 Ge1'
_cell_volume   54.99
_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
  Ni  Ni1  1  0.09  0.88  0.85  1.0
  Ni  Ni2  1  0.32  0.88  0.4  1.0
  Ge  Ge3  1  0.32  0.0  0.62  1.0

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