data_CaHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   4.54
_cell_length_c   6.64
_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   92.66
_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  0.32  1.0
  Ta  Ta2  1  0.53  0.27  0.66  1.0
  Ta  Ta3  1  0.53  0.27  0.99  1.0

data_CaHfTa2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.54
_cell_length_c   6.64
_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   92.66
_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  0.32  1.0
  Ta  Ta2  1  0.53  0.27  0.66  1.0
  Ta  Ta3  1  0.53  0.27  0.99  1.0

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