data_Tm3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.52
_cell_length_b   6.52
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm3Si
_chemical_formula_sum   'Tm6 Si2'
_cell_volume   189.93
_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
  Tm  Tm0  1  0.71  0.98  0.29  1.0
  Tm  Tm1  1  0.81  0.98  0.29  1.0
  Tm  Tm2  1  0.26  0.68  0.29  1.0
  Tm  Tm3  1  0.55  0.66  0.87  1.0
  Tm  Tm4  1  0.45  0.66  0.87  1.0
  Tm  Tm5  1  0.0  0.97  0.87  1.0
  Si  Si6  1  0.26  0.88  0.87  1.0
  Si  Si7  1  0.0  0.76  0.29  1.0

data_Tm3Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.16
_cell_length_b   6.52
_cell_length_c   6.52
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Tm3Si
_chemical_formula_sum   'Tm6 Si2'
_cell_volume   189.93
_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
  Tm  Tm0  2  0.21  0.13  0.35  1.0
  Tm  Tm1  2  0.21  0.58  0.66  1.0
  Tm  Tm2  2  0.21  0.68  0.66  1.0
  Si  Si3  2  0.21  0.87  0.44  1.0

Tm Tm Tm Tm Tm Tm Si Si
Tm Tm Tm Tm Tm Tm Si Si 0 1 o o o 0 2 o o o 1 5 + o - 1 7 + o o 2 6 o o - 2 7 o o o 2 4 o o - 3 4 o o o 3 5 + o o 4 6 o o o 5 7 o o + 5 6 o o o 