data_BaCd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   6.61
_cell_angle_alpha   108.83
_cell_angle_beta   108.83
_cell_angle_gamma   51.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd2Se
_chemical_formula_sum   'Ba1 Cd2 Se1'
_cell_volume   129.32
_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  0.49  0.0  0.47  1.0
  Cd  Cd1  1  0.02  0.0  0.56  1.0
  Cd  Cd2  1  0.57  0.0  0.31  1.0
  Se  Se3  1  0.4  0.0  0.91  1.0

data_BaCd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   5.18
_cell_length_c   6.61
_cell_angle_alpha   108.83
_cell_angle_beta   90.0
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd2Se
_chemical_formula_sum   'Ba1 Cd2 Se1'
_cell_volume   129.32
_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  0.51  0.53  1.0
  Cd  Cd1  1  0.0  0.43  0.69  1.0
  Cd  Cd2  1  0.0  0.98  0.44  1.0
  Se  Se3  1  0.0  0.6  0.09  1.0

Ba Cd Cd Se