data_BaZr2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.87
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ge
_chemical_formula_sum   'Ba1 Zr2 Ge1'
_cell_volume   109.71
_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
  Ba  Ba0  1  0.05  0.0  0.26  1.0
  Zr  Zr2  1  0.64  0.43  0.18  1.0
  Zr  Zr3  1  0.46  0.43  0.34  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0

data_BaZr2Ge
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.87
_cell_length_c   6.66
_cell_angle_alpha   90.0
_cell_angle_beta   101.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ge
_chemical_formula_sum   'Ba1 Zr2 Ge1'
_cell_volume   109.71
_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
  Ba  Ba0  1  0.05  0.0  0.26  1.0
  Zr  Zr1  1  0.46  0.43  0.34  1.0
  Zr  Zr2  1  0.64  0.43  0.18  1.0
  Ge  Ge3  1  0.0  0.0  0.0  1.0

Ba Zr Zr Ge
Ba Zr Zr Ge 0 3 o o o 1 2 o o o 