data_NbSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   2.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi3
_chemical_formula_sum   'Nb1 Si3'
_cell_volume   59.77
_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
  Nb  Nb0  1  0.87  0.0  0.0  1.0
  Si  Si1  1  0.43  0.1  0.37  1.0
  Si  Si2  1  0.43  0.9  0.37  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_NbSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   106.05
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSi3
_chemical_formula_sum   'Nb1 Si3'
_cell_volume   59.77
_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
  Nb  Nb0  1  -0.0  0.87  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.37  0.43  0.1  1.0
  Si  Si3  1  0.37  0.43  0.9  1.0

Nb Si Si Si
Nb Si Si Si 0 3 + o o 1 2 o - o 