data_HoTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTi3
_chemical_formula_sum   'Ho2 Ti6'
_cell_volume   160.78
_cell_formula_units_Z   2
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
  Ho  Ho0  1  0.12  0.8  0.58  1.0
  Ho  Ho1  1  0.0  0.6  0.19  1.0
  Ti  Ti2  1  0.0  0.65  0.58  1.0
  Ti  Ti3  1  0.31  0.57  0.58  1.0
  Ti  Ti4  1  0.69  0.57  0.58  1.0
  Ti  Ti5  1  0.43  0.82  0.19  1.0
  Ti  Ti6  1  0.81  0.82  0.19  1.0
  Ti  Ti7  1  0.12  0.75  0.19  1.0

data_HoTi3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.78
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HoTi3
_chemical_formula_sum   'Ho2 Ti6'
_cell_volume   160.78
_cell_formula_units_Z   2
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
  Ho  Ho0  2  0.19  0.06  0.6  1.0
  Ti  Ti1  2  0.19  0.25  0.38  1.0
  Ti  Ti2  2  0.19  0.63  0.38  1.0
  Ti  Ti3  2  0.19  0.94  0.45  1.0

Ho Ho Ti Ti Ti Ti Ti Ti
Ho Ho Ti Ti Ti Ti Ti Ti 0 2 o o o 0 3 o o o 1 7 o o o 1 6 - o o 2 3 o o o 2 4 - o o 3 5 o o o 3 4 o o o 4 6 o o o 5 7 o o o 5 6 o o o 6 7 + o o 