data_ZnBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiB2
_chemical_formula_sum   'Zn1 Bi1 B2'
_cell_volume   62.86
_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  0.87  1.0
  Bi  Bi2  1  0.74  0.0  0.16  1.0
  B  B0  1  0.74  0.0  0.06  1.0
  B  B1  1  0.0  0.0  0.81  1.0

data_ZnBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBiB2
_chemical_formula_sum   'Zn1 Bi1 B2'
_cell_volume   62.86
_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  0.87  1.0
  Bi  Bi1  1  0.74  0.0  0.16  1.0
  B  B2  1  0.0  0.0  0.81  1.0
  B  B3  1  0.74  0.0  0.06  1.0

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