data_NbVSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   4.92
_cell_length_c   4.92
_cell_angle_alpha   40.7
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVSi2
_chemical_formula_sum   'Nb1 V1 Si2'
_cell_volume   58.01
_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  0.83  0.0  0.15  1.0
  V  V3  1  0.0  0.0  0.75  1.0
  Si  Si1  1  0.0  0.0  0.33  1.0
  Si  Si2  1  0.83  0.0  0.85  1.0

data_NbVSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.67
_cell_length_c   4.92
_cell_angle_alpha   90.0
_cell_angle_beta   110.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbVSi2
_chemical_formula_sum   'Nb1 V1 Si2'
_cell_volume   58.01
_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  0.85  0.83  0.85  1.0
  V  V1  1  0.25  0.0  0.25  1.0
  Si  Si2  1  0.15  0.83  0.15  1.0
  Si  Si3  1  0.67  0.0  0.67  1.0

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