data_BaZrBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.9
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrBi2
_chemical_formula_sum   'Ba1 Zr1 Bi2'
_cell_volume   123.38
_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  0.32  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.83  0.95  0.88  1.0
  Bi  Bi2  1  0.83  0.95  0.77  1.0

data_BaZrBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.9
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrBi2
_chemical_formula_sum   'Ba1 Zr1 Bi2'
_cell_volume   123.38
_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  0.32  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.83  0.95  0.77  1.0
  Bi  Bi3  1  0.83  0.95  0.88  1.0

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