data_Zr2NiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.97
_cell_angle_alpha   96.95
_cell_angle_beta   96.95
_cell_angle_gamma   82.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiGe
_chemical_formula_sum   'Zr2 Ni1 Ge1'
_cell_volume   72.27
_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  Zr2  1  0.2  0.0  0.6  1.0
  Zr  Zr3  1  0.56  0.0  0.28  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.44  0.0  0.44  1.0

data_Zr2NiGe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.97
_cell_angle_alpha   83.05
_cell_angle_beta   83.05
_cell_angle_gamma   82.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NiGe
_chemical_formula_sum   'Zr2 Ni1 Ge1'
_cell_volume   72.27
_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  0.44  0.0  0.28  1.0
  Zr  Zr1  1  0.8  0.0  0.6  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ge  Ge3  1  0.56  0.0  0.44  1.0

Zr Zr Ni Ge