data_YZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   5.17
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   98.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Ge
_chemical_formula_sum   'Y1 Zr2 Ge1'
_cell_volume   93.57
_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
  Y  Y1  1  0.24  0.0  0.72  1.0
  Zr  Zr2  1  0.87  0.59  0.18  1.0
  Zr  Zr3  1  0.61  0.59  0.26  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_YZr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   5.17
_cell_length_c   5.5
_cell_angle_alpha   90.0
_cell_angle_beta   98.85
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Ge
_chemical_formula_sum   'Y1 Zr2 Ge1'
_cell_volume   93.57
_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
  Y  Y0  1  0.24  0.0  0.72  1.0
  Zr  Zr1  1  0.61  0.59  0.26  1.0
  Zr  Zr2  1  0.87  0.59  0.18  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Y Zr Zr Ge
Y Zr Zr Ge 0 3 o o + 1 2 o o o 