data_CaHf2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.51
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tc
_chemical_formula_sum   'Ca1 Hf2 Tc1'
_cell_volume   93.16
_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  0.18  0.0  0.72  1.0
  Hf  Hf1  1  1.0  0.26  0.39  1.0
  Hf  Hf2  1  0.49  0.0  0.75  1.0
  Tc  Tc3  1  0.47  0.26  0.81  1.0

data_CaHf2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.51
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   103.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tc
_chemical_formula_sum   'Ca1 Hf2 Tc1'
_cell_volume   93.16
_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  0.18  0.0  0.72  1.0
  Hf  Hf1  1  0.49  0.0  0.75  1.0
  Hf  Hf2  1  1.0  0.26  0.39  1.0
  Tc  Tc3  1  0.47  0.26  0.81  1.0

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