data_Ba2CdTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81
_cell_length_b   3.81
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CdTc
_chemical_formula_sum   'Ba2 Cd1 Tc1'
_cell_volume   131.49
_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  0.9  0.9  0.98  1.0
  Ba  Ba1  1  0.9  0.9  0.09  1.0
  Cd  Cd2  1  0.0  0.0  0.53  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_Ba2CdTc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   9.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CdTc
_chemical_formula_sum   'Ba4 Cd2 Tc2'
_cell_volume   262.99
_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  0.4  0.5  0.09  1.0
  Ba  Ba1  2  0.4  0.5  0.98  1.0
  Cd  Cd2  2  0.0  0.0  0.53  1.0
  Tc  Tc3  2  0.0  0.0  0.0  1.0

Ba Ba Cd Tc
Ba Ba Cd Tc 0 3 + + + 0 1 o o + 0 2 + + o 1 3 + + o 1 2 + + o 2 2 + o o 2 2 o + o 2 3 o o + 