data_CaHf2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   149.51
_cell_angle_beta   127.53
_cell_angle_gamma   61.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tl
_chemical_formula_sum   'Ca1 Hf2 Tl1'
_cell_volume   102.36
_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  0.84  1.0
  Hf  Hf1  1  0.0  0.81  0.2  1.0
  Hf  Hf2  1  0.0  0.0  0.17  1.0
  Tl  Tl3  1  0.0  0.81  0.14  1.0

data_CaHf2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.62
_cell_length_c   6.36
_cell_angle_alpha   116.23
_cell_angle_beta   105.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Tl
_chemical_formula_sum   'Ca1 Hf2 Tl1'
_cell_volume   102.36
_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  0.84  0.84  1.0
  Hf  Hf1  1  0.0  0.17  0.17  1.0
  Hf  Hf2  1  0.19  0.39  0.39  1.0
  Tl  Tl3  1  0.19  0.33  0.33  1.0

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