data_CaHfTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   146.98
_cell_angle_beta   130.02
_cell_angle_gamma   61.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTc2
_chemical_formula_sum   'Ca1 Hf1 Tc2'
_cell_volume   76.38
_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
  Ca  Ca0  1  0.0  0.0  0.12  1.0
  Hf  Hf1  1  0.0  0.41  0.26  1.0
  Tc  Tc2  1  0.0  0.0  0.7  1.0
  Tc  Tc3  1  0.62  0.0  0.73  1.0

data_CaHfTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.81
_cell_length_c   5.7
_cell_angle_alpha   114.99
_cell_angle_beta   106.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfTc2
_chemical_formula_sum   'Ca1 Hf1 Tc2'
_cell_volume   76.38
_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
  Ca  Ca0  1  0.0  0.12  0.12  1.0
  Hf  Hf1  1  0.59  0.86  0.86  1.0
  Tc  Tc2  1  0.0  0.7  0.7  1.0
  Tc  Tc3  1  0.0  0.73  0.11  1.0

Ca Hf Tc Tc