data_BaZr2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   3.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Bi
_chemical_formula_sum   'Ba1 Zr2 Bi1'
_cell_volume   96.08
_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  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.75  0.21  0.92  1.0
  Zr  Zr3  1  0.75  0.79  0.92  1.0
  Bi  Bi1  1  0.49  0.0  0.0  1.0

data_BaZr2Bi
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.84
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZr2Bi
_chemical_formula_sum   'Ba1 Zr2 Bi1'
_cell_volume   96.1
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.92  0.21  0.75  1.0
  Bi  Bi2  1  0.0  0.0  0.49  1.0

Ba Zr Zr Bi
Ba Zr Zr Bi 0 2 - - - 0 1 - o - 1 3 o o + 2 3 o + + 