data_Nb2Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   16.26
_cell_angle_beta   16.26
_cell_angle_gamma   16.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Si3
_chemical_formula_sum   'Nb2 Si3'
_cell_volume   78.86
_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  0.0  0.48  1.0
  Nb  Nb1  1  0.0  0.0  0.56  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Si  Si3  1  0.0  0.0  0.9  1.0
  Si  Si4  1  0.0  0.0  0.14  1.0

data_Nb2Si3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   10.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2Si3
_chemical_formula_sum   'Nb4 Si6'
_cell_volume   157.72
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.52  1.0
  Nb  Nb1  2  -0.0  0.0  0.44  1.0
  Si  Si2  2  -0.0  0.0  0.86  1.0
  Si  Si3  2  -0.0  0.0  0.1  1.0
  Si  Si4  2  0.0  0.0  0.0  1.0

Nb Nb Si Si Si
Nb Nb Si Si Si 0 1 o o o 2 3 o o - 2 4 o o o 