data_BaZr2Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   150.09
_cell_angle_beta   128.53
_cell_angle_gamma   60.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Cd
_chemical_formula_sum   'Ba1 Zr2 Cd1'
_cell_volume   110.37
_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  0.86  0.05  1.0
  Zr  Zr2  1  0.0  0.86  0.68  1.0
  Zr  Zr3  1  0.0  0.0  0.53  1.0
  Cd  Cd1  1  0.0  0.0  0.78  1.0

data_BaZr2Cd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   5.72
_cell_length_c   6.58
_cell_angle_alpha   115.73
_cell_angle_beta   104.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Cd
_chemical_formula_sum   'Ba1 Zr2 Cd1'
_cell_volume   110.37
_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  0.95  0.81  0.81  1.0
  Zr  Zr1  1  0.32  0.18  0.18  1.0
  Zr  Zr2  1  0.47  0.47  0.47  1.0
  Cd  Cd3  1  0.22  0.22  0.22  1.0

Ba Zr Zr Cd