data_Cu2BiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   133.41
_cell_angle_beta   133.41
_cell_angle_gamma   68.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2BiB
_chemical_formula_sum   'Cu2 Bi1 B1'
_cell_volume   61.79
_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
  Cu  Cu2  1  0.0  0.95  0.04  1.0
  Cu  Cu3  1  0.95  0.0  0.04  1.0
  Bi  Bi1  1  0.0  0.0  0.08  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cu2BiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   124.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2BiB
_chemical_formula_sum   'Cu4 Bi2 B2'
_cell_volume   123.58
_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
  Cu  Cu0  4  0.03  0.03  0.09  1.0
  Bi  Bi1  2  0.0  0.0  0.08  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Cu Cu Bi B
Cu Cu Bi B 0 2 o + o 0 3 o + o 1 2 + o o 1 3 + o o 2 3 o o o 