data_ZrNi2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   122.91
_cell_angle_beta   121.11
_cell_angle_gamma   86.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Ge
_chemical_formula_sum   'Zr1 Ni2 Ge1'
_cell_volume   57.74
_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
  Zr  Zr3  1  0.0  0.0  0.19  1.0
  Ni  Ni1  1  0.1  0.0  0.53  1.0
  Ni  Ni2  1  0.0  0.16  0.66  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ZrNi2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.31
_cell_length_c   4.39
_cell_angle_alpha   119.44
_cell_angle_beta   118.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi2Ge
_chemical_formula_sum   'Zr1 Ni2 Ge1'
_cell_volume   57.74
_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
  Zr  Zr0  1  0.81  0.81  0.81  1.0
  Ni  Ni1  1  0.34  0.5  0.5  1.0
  Ni  Ni2  1  0.56  0.47  0.56  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Zr Ni Ni Ge
Zr Ni Ni Ge 0 3 o o o 1 2 o o o 