data_Cd2GaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   4.17
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   112.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaB
_chemical_formula_sum   'Cd2 Ga1 B1'
_cell_volume   77.05
_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
  Cd  Cd1  1  0.78  0.09  0.25  1.0
  Cd  Cd2  1  0.24  0.09  0.43  1.0
  Ga  Ga3  1  0.97  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Cd2GaB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.95
_cell_length_b   4.17
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   112.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2GaB
_chemical_formula_sum   'Cd2 Ga1 B1'
_cell_volume   77.05
_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
  Cd  Cd0  1  0.24  0.09  0.43  1.0
  Cd  Cd1  1  0.78  0.09  0.25  1.0
  Ga  Ga2  1  0.97  0.0  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Cd Cd Ga B