data_TaVCd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   136.5
_cell_angle_beta   136.5
_cell_angle_gamma   63.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVCd2
_chemical_formula_sum   'Ta1 V1 Cd2'
_cell_volume   71.38
_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
  Ta  Ta2  1  0.0  0.0  0.55  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cd  Cd0  1  0.98  0.0  0.28  1.0
  Cd  Cd1  1  0.0  0.98  0.28  1.0

data_TaVCd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   121.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaVCd2
_chemical_formula_sum   'Ta2 V2 Cd4'
_cell_volume   142.75
_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
  Ta  Ta0  2  0.0  0.0  0.55  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Cd  Cd2  4  0.01  0.01  0.3  1.0

Ta V Cd Cd
Ta V Cd Cd 0 2 - o o 0 3 o - o 1 2 - o o 1 3 o - o 2 3 + - o 