data_CaHf2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   131.65
_cell_angle_beta   131.65
_cell_angle_gamma   70.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Be
_chemical_formula_sum   'Ca1 Hf2 Be1'
_cell_volume   84.19
_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  0.19  0.0  0.18  1.0
  Hf  Hf2  1  0.0  0.0  0.37  1.0
  Hf  Hf3  1  0.0  0.19  0.18  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_CaHf2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.36
_cell_angle_alpha   114.18
_cell_angle_beta   114.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Be
_chemical_formula_sum   'Ca1 Hf2 Be1'
_cell_volume   84.19
_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  0.82  0.0  0.01  1.0
  Hf  Hf1  1  0.01  0.19  0.01  1.0
  Hf  Hf2  1  0.63  0.0  0.63  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0

Ca Hf Hf Be