data_NbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2
_chemical_formula_sum   'Nb3 Si6'
_cell_volume   133.15
_cell_formula_units_Z   3
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
  Nb  Nb0  1  0.2  0.09  0.42  1.0
  Nb  Nb1  1  0.41  0.0  0.0  1.0
  Nb  Nb2  1  0.8  0.09  0.21  1.0
  Si  Si3  1  0.26  0.51  0.21  1.0
  Si  Si4  1  0.41  0.84  0.0  1.0
  Si  Si5  1  0.67  0.66  0.42  1.0
  Si  Si6  1  0.15  0.66  0.21  1.0
  Si  Si7  1  0.0  0.33  0.0  1.0
  Si  Si8  1  0.74  0.51  0.42  1.0

data_NbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi2
_chemical_formula_sum   'Nb3 Si6'
_cell_volume   133.15
_cell_formula_units_Z   3
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
  Nb  Nb0  1  0.2  0.09  0.42  1.0
  Nb  Nb1  1  0.41  0.0  0.0  1.0
  Nb  Nb2  1  0.8  0.09  0.21  1.0
  Si  Si3  1  -0.0  0.33  0.0  1.0
  Si  Si4  1  0.15  0.66  0.21  1.0
  Si  Si5  1  0.26  0.51  0.21  1.0
  Si  Si6  1  0.41  0.84  0.0  1.0
  Si  Si7  1  0.67  0.66  0.42  1.0
  Si  Si8  1  0.74  0.51  0.42  1.0

Nb Nb Nb Si Si Si Si Si Si
Nb Nb Nb Si Si Si Si Si Si 0 8 - - o 0 8 o o o 0 5 - - o 0 5 o o o 0 3 o o o 0 2 - o o 0 6 o - o 1 4 o - o 1 2 o o o 2 4 o - o 2 5 o - o 2 7 + o o 2 3 + o o 3 6 o o o 3 7 o o o 5 8 o o o 6 7 o o o 