data_CaHfTa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.73
_cell_length_b   10.73
_cell_length_c   10.73
_cell_angle_alpha   16.71
_cell_angle_beta   16.71
_cell_angle_gamma   16.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTa2
_chemical_formula_sum   'Ca1 Hf1 Ta2'
_cell_volume   89.2
_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  0.76  1.0
  Hf  Hf1  1  0.0  0.0  0.24  1.0
  Ta  Ta2  1  0.0  0.0  0.05  1.0
  Ta  Ta3  1  0.0  0.0  0.56  1.0

data_CaHfTa2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.4
_cell_length_b   3.12
_cell_length_c   10.73
_cell_angle_alpha   90.0
_cell_angle_beta   99.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHfTa2
_chemical_formula_sum   'Ca2 Hf2 Ta4'
_cell_volume   178.41
_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  0.24  1.0
  Hf  Hf1  2  -0.0  0.0  0.76  1.0
  Ta  Ta2  2  -0.0  0.0  0.95  1.0
  Ta  Ta3  2  -0.0  0.0  0.44  1.0

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