data_CaBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.49
_cell_angle_alpha   108.78
_cell_angle_beta   108.78
_cell_angle_gamma   77.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiB2
_chemical_formula_sum   'Ca1 Bi1 B2'
_cell_volume   80.52
_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
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.04  0.0  0.5  1.0
  B  B0  1  0.61  0.0  0.98  1.0
  B  B1  1  0.47  0.0  0.03  1.0

data_CaBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.49
_cell_angle_alpha   71.22
_cell_angle_beta   71.22
_cell_angle_gamma   77.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiB2
_chemical_formula_sum   'Ca1 Bi1 B2'
_cell_volume   80.52
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.96  0.0  0.5  1.0
  B  B2  1  0.39  0.0  0.98  1.0
  B  B3  1  0.53  0.0  0.03  1.0

Ca Bi B B