data_CdB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   126.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2As
_chemical_formula_sum   'Cd1 B2 As1'
_cell_volume   69.93
_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  Cd3  1  0.52  0.0  0.29  1.0
  B  B1  1  0.52  0.0  0.93  1.0
  B  B2  1  0.0  0.0  0.53  1.0
  As  As0  1  0.0  0.0  0.11  1.0

data_CdB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.4
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdB2As
_chemical_formula_sum   'Cd1 B2 As1'
_cell_volume   69.93
_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  0.0  0.52  0.29  1.0
  B  B1  1  0.0  0.0  0.53  1.0
  B  B2  1  0.0  0.52  0.93  1.0
  As  As3  1  0.0  0.0  0.11  1.0

Cd B B As
Cd B B As 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 1 3 o o + 1 3 + o + 2 2 + + o 