data_HfCoPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoPt2
_chemical_formula_sum   'Hf1 Co1 Pt2'
_cell_volume   62.38
_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  Hf1  1  0.29  0.0  0.46  1.0
  Co  Co0  1  0.0  0.0  0.96  1.0
  Pt  Pt2  1  0.0  0.0  0.04  1.0
  Pt  Pt3  1  0.29  0.0  0.11  1.0

data_HfCoPt2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCoPt2
_chemical_formula_sum   'Hf1 Co1 Pt2'
_cell_volume   62.43
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.29  0.0  0.46  1.0
  Co  Co1  1  0.0  0.0  0.96  1.0
  Pt  Pt2  1  0.0  0.0  0.04  1.0
  Pt  Pt3  1  0.29  0.0  0.11  1.0

Hf Co Pt Pt
Hf Co Pt Pt 0 3 o o o 1 2 o o + 2 3 o o o 