data_BaCd2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   7.16
_cell_angle_alpha   37.45
_cell_angle_beta   37.45
_cell_angle_gamma   37.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd2As
_chemical_formula_sum   'Ba1 Cd2 As1'
_cell_volume   121.93
_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
  Ba  Ba1  1  0.0  0.0  0.12  1.0
  Cd  Cd2  1  0.0  0.0  0.47  1.0
  Cd  Cd3  1  0.0  0.0  0.79  1.0
  As  As0  1  0.0  0.0  0.42  1.0

data_BaCd2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.97
_cell_length_b   4.6
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   111.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCd2As
_chemical_formula_sum   'Ba2 Cd4 As2'
_cell_volume   243.86
_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
  Ba  Ba0  2  0.0  0.0  0.88  1.0
  Cd  Cd1  2  0.0  0.0  0.21  1.0
  Cd  Cd2  2  0.0  0.0  0.53  1.0
  As  As3  2  0.0  0.0  0.58  1.0

Ba Cd Cd As