data_Zn2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.11
_cell_length_b   4.11
_cell_length_c   5.98
_cell_angle_alpha   109.37
_cell_angle_beta   109.37
_cell_angle_gamma   49.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiB
_chemical_formula_sum   'Zn2 Bi1 B1'
_cell_volume   71.78
_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
  Zn  Zn2  1  0.35  0.0  0.06  1.0
  Zn  Zn3  1  0.04  0.0  0.71  1.0
  Bi  Bi1  1  0.57  0.0  0.56  1.0
  B  B0  1  0.25  0.0  0.6  1.0

data_Zn2BiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.11
_cell_length_c   5.98
_cell_angle_alpha   109.37
_cell_angle_beta   90.0
_cell_angle_gamma   114.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2BiB
_chemical_formula_sum   'Zn2 Bi1 B1'
_cell_volume   71.78
_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
  Zn  Zn0  1  0.0  0.65  0.94  1.0
  Zn  Zn1  1  0.0  0.96  0.29  1.0
  Bi  Bi2  1  0.0  0.43  0.44  1.0
  B  B3  1  0.0  0.75  0.4  1.0

Zn Zn Bi B