data_ZrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   5.5
_cell_length_c   3.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGe
_chemical_formula_sum   'Zr2 Ge2'
_cell_volume   83.82
_cell_formula_units_Z   2
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  0.96  0.0  0.9  1.0
  Zr  Zr3  1  0.0  0.75  0.99  1.0
  Ge  Ge0  1  0.0  0.0  0.94  1.0
  Ge  Ge1  1  0.96  0.75  0.95  1.0

data_ZrGe
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.89
_cell_length_b   3.92
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrGe
_chemical_formula_sum   'Zr2 Ge2'
_cell_volume   83.82
_cell_formula_units_Z   2
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
  Zr  Zr0  2  0.45  0.48  0.62  1.0
  Ge  Ge1  2  0.49  0.52  0.62  1.0

Zr Zr Ge Ge