data_CrBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.99
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   94.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBiB2
_chemical_formula_sum   'Cr1 Bi1 B2'
_cell_volume   54.55
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.23  0.0  0.12  1.0
  B  B0  1  0.46  0.5  0.83  1.0
  B  B1  1  0.0  0.5  0.41  1.0

data_CrBiB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   2.99
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   94.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CrBiB2
_chemical_formula_sum   'Cr1 Bi1 B2'
_cell_volume   54.55
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.23  0.0  0.12  1.0
  B  B2  1  0.0  0.5  0.41  1.0
  B  B3  1  0.46  0.5  0.83  1.0

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