data_CaHfSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   137.66
_cell_angle_beta   137.66
_cell_angle_gamma   61.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfSn2
_chemical_formula_sum   'Ca1 Hf1 Sn2'
_cell_volume   98.55
_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  0.18  0.0  0.59  1.0
  Sn  Sn2  1  0.0  0.0  0.19  1.0
  Sn  Sn3  1  0.0  0.18  0.59  1.0

data_CaHfSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.03
_cell_angle_alpha   111.17
_cell_angle_beta   111.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfSn2
_chemical_formula_sum   'Ca1 Hf1 Sn2'
_cell_volume   98.55
_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  0.59  0.42  0.42  1.0
  Sn  Sn2  1  0.19  0.19  0.19  1.0
  Sn  Sn3  1  0.42  0.59  0.42  1.0

Ca Hf Sn Sn
Ca Hf Sn Sn 0 2 o o o 1 3 o o o 