data_NbVSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   131.56
_cell_angle_beta   131.56
_cell_angle_gamma   70.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVSi2
_chemical_formula_sum   'Nb1 V1 Si2'
_cell_volume   56.84
_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  0.83  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.93  0.91  1.0
  Si  Si2  1  0.93  0.0  0.91  1.0

data_NbVSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   5.45
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   125.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbVSi2
_chemical_formula_sum   'Nb2 V2 Si4'
_cell_volume   113.68
_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  0.17  0.0  0.17  1.0
  V  V1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.05  0.04  0.01  1.0

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