data_HfBeCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBeCo2
_chemical_formula_sum   'Hf1 Be1 Co2'
_cell_volume   51.78
_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  0.48  0.48  0.98  1.0
  Be  Be0  1  0.0  0.0  0.82  1.0
  Co  Co1  1  0.48  0.48  0.77  1.0
  Co  Co2  1  0.0  0.0  0.22  1.0

data_HfBeCo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfBeCo2
_chemical_formula_sum   'Hf2 Be2 Co4'
_cell_volume   103.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.48  0.0  0.98  1.0
  Be  Be1  2  0.0  0.0  0.82  1.0
  Co  Co2  2  0.0  0.0  0.22  1.0
  Co  Co3  2  0.48  0.0  0.77  1.0

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