data_CaHf2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   136.97
_cell_angle_beta   136.97
_cell_angle_gamma   62.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tc
_chemical_formula_sum   'Ca1 Hf2 Tc1'
_cell_volume   83.91
_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  0.08  0.0  0.42  1.0
  Hf  Hf2  1  0.0  0.0  0.85  1.0
  Tc  Tc3  1  0.0  0.08  0.42  1.0

data_CaHf2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.67
_cell_angle_alpha   111.51
_cell_angle_beta   111.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tc
_chemical_formula_sum   'Ca1 Hf2 Tc1'
_cell_volume   83.91
_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  0.42  0.34  0.34  1.0
  Hf  Hf2  1  0.85  0.85  0.85  1.0
  Tc  Tc3  1  0.34  0.42  0.34  1.0

Ca Hf Hf Tc