data_HfBeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   139.52
_cell_angle_beta   133.35
_cell_angle_gamma   63.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeCo2
_chemical_formula_sum   'Hf1 Be1 Co2'
_cell_volume   49.44
_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
  Hf  Hf3  1  0.0  0.87  0.01  1.0
  Be  Be0  1  0.0  0.0  0.15  1.0
  Co  Co1  1  0.0  0.87  0.95  1.0
  Co  Co2  1  0.0  0.0  0.97  1.0

data_HfBeCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.75
_cell_length_c   4.73
_cell_angle_alpha   113.32
_cell_angle_beta   110.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeCo2
_chemical_formula_sum   'Hf1 Be1 Co2'
_cell_volume   49.44
_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
  Hf  Hf0  1  0.13  0.14  0.14  1.0
  Be  Be1  1  0.0  0.15  0.15  1.0
  Co  Co2  1  0.0  0.97  0.97  1.0
  Co  Co3  1  0.13  0.07  0.07  1.0

Hf Be Co Co
Hf Be Co Co 0 2 o o - 0 1 o + o 2 3 o + o 