data_BaCdAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdAs2
_chemical_formula_sum   'Ba1 Cd1 As2'
_cell_volume   107.12
_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
  Ba  Ba2  1  0.0  0.0  0.42  1.0
  Cd  Cd3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.74  0.0  0.29  1.0
  As  As1  1  0.74  0.0  0.56  1.0

data_BaCdAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCdAs2
_chemical_formula_sum   'Ba1 Cd1 As2'
_cell_volume   107.12
_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
  Ba  Ba0  1  0.0  0.0  0.42  1.0
  Cd  Cd1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.74  0.0  0.29  1.0
  As  As3  1  0.74  0.0  0.56  1.0

Ba Cd As As