data_CaHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   3.12
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   116.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2B
_chemical_formula_sum   'Ca1 Hf2 B1'
_cell_volume   87.54
_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  Ca1  1  0.72  0.0  0.0  1.0
  Hf  Hf2  1  0.78  0.56  0.42  1.0
  Hf  Hf3  1  0.04  0.56  0.74  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CaHf2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.44
_cell_length_c   5.79
_cell_angle_alpha   116.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2B
_chemical_formula_sum   'Ca1 Hf2 B1'
_cell_volume   87.54
_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  0.28  0.0  1.0
  Hf  Hf1  1  0.44  0.22  0.58  1.0
  Hf  Hf2  1  0.44  0.96  0.26  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Hf Hf B
Ca Hf Hf B 0 3 + o o 1 2 + o o 2 3 o + + 