data_CaHf2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.92
_cell_angle_alpha   119.51
_cell_angle_beta   119.51
_cell_angle_gamma   32.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2B
_chemical_formula_sum   'Ca1 Hf2 B1'
_cell_volume   84.64
_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  0.1  0.0  0.22  1.0
  Hf  Hf2  1  0.32  0.0  0.93  1.0
  Hf  Hf3  1  0.03  0.0  0.37  1.0
  B  B0  1  0.91  0.0  0.17  1.0

data_CaHf2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   5.54
_cell_length_c   5.78
_cell_angle_alpha   62.95
_cell_angle_beta   74.28
_cell_angle_gamma   73.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2B
_chemical_formula_sum   'Ca1 Hf2 B1'
_cell_volume   84.64
_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  0.88  0.22  1.0
  Hf  Hf1  1  0.0  0.39  0.93  1.0
  Hf  Hf2  1  0.0  0.66  0.37  1.0
  B  B3  1  0.0  0.73  0.17  1.0

Ca Hf Hf B