data_TaBi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBi2B
_chemical_formula_sum   'Ta1 Bi2 B1'
_cell_volume   84.49
_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
  Ta  Ta3  1  0.46  0.46  0.0  1.0
  Bi  Bi1  1  0.0  0.46  0.75  1.0
  Bi  Bi2  1  0.46  0.0  0.75  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaBi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.95
_cell_length_b   6.95
_cell_length_c   3.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaBi2B
_chemical_formula_sum   'Ta2 Bi4 B2'
_cell_volume   168.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ta  Ta0  2  0.46  0.0  0.0  1.0
  Bi  Bi1  4  0.23  0.23  0.75  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ta Bi Bi B
Ta Bi Bi B 0 1 o o - 0 1 + o - 0 2 o o - 0 2 o + - 1 3 o o + 1 3 o + + 2 3 o o + 2 3 + o + 