data_CaHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTa2
_chemical_formula_sum   'Ca1 Hf1 Ta2'
_cell_volume   88.51
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.07  1.0
  Ta  Ta2  1  0.48  0.48  0.33  1.0
  Ta  Ta3  1  0.48  0.48  0.81  1.0

data_CaHfTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   10.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHfTa2
_chemical_formula_sum   'Ca2 Hf2 Ta4'
_cell_volume   177.02
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  2  0.0  0.0  0.07  1.0
  Ta  Ta2  2  0.48  0.0  0.33  1.0
  Ta  Ta3  2  0.48  0.0  0.81  1.0

Ca Hf Ta Ta
Ca Hf Ta Ta 0 1 o o o 0 3 o o - 0 3 o - - 0 3 - o - 0 3 - - - 1 2 o o o 1 2 o - o 1 2 - o o 1 2 - - o 1 3 o o - 1 3 o - - 1 3 - o - 1 3 - - - 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 