data_ZnBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   130.82
_cell_angle_beta   101.54
_cell_angle_gamma   98.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiB2
_chemical_formula_sum   'Zn1 Bi1 B2'
_cell_volume   68.23
_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  Zn3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.0  0.0  0.02  1.0
  B  B0  1  0.93  0.0  0.82  1.0
  B  B1  1  0.0  0.93  0.2  1.0

data_ZnBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   78.46
_cell_angle_beta   65.41
_cell_angle_gamma   65.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiB2
_chemical_formula_sum   'Zn1 Bi1 B2'
_cell_volume   68.23
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.02  0.0  0.98  1.0
  B  B2  1  0.2  0.0  0.73  1.0
  B  B3  1  0.9  0.93  0.18  1.0

Zn Bi B B
Zn Bi B B 0 1 o o o 0 2 - o - 0 3 o - o 1 2 - o - 1 3 o - o 