data_ZnNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.07
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnNi2Ge
_chemical_formula_sum   'Zn1 Ni2 Ge1'
_cell_volume   49.13
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.42  0.54  0.48  1.0
  Ni  Ni2  1  0.42  0.46  0.48  1.0
  Ge  Ge0  1  0.84  0.0  0.0  1.0

data_ZnNi2Ge
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.97
_cell_length_b   4.07
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZnNi2Ge
_chemical_formula_sum   'Zn1 Ni2 Ge1'
_cell_volume   49.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.48  0.46  0.42  1.0
  Ge  Ge2  1  -0.0  0.0  0.84  1.0

Zn Ni Ni Ge
Zn Ni Ni Ge 0 3 - o o 1 2 o o o 