data_BaZrCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   135.06
_cell_angle_beta   135.06
_cell_angle_gamma   65.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrCd2
_chemical_formula_sum   'Ba1 Zr1 Cd2'
_cell_volume   113.16
_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  0.34  0.0  0.58  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Cd  Cd1  1  0.0  0.0  0.16  1.0
  Cd  Cd2  1  0.0  0.34  0.58  1.0

data_BaZrCd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   6.13
_cell_angle_alpha   112.47
_cell_angle_beta   112.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrCd2
_chemical_formula_sum   'Ba1 Zr1 Cd2'
_cell_volume   113.16
_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  0.42  0.0  0.76  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Cd  Cd2  1  0.76  0.34  0.76  1.0
  Cd  Cd3  1  0.84  0.0  0.84  1.0

Ba Zr Cd Cd
Ba Zr Cd Cd 0 2 o o o 1 2 o o o 2 3 o o o 