data_Nb2VAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   141.77
_cell_angle_beta   130.99
_cell_angle_gamma   63.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VAs
_chemical_formula_sum   'Nb2 V1 As1'
_cell_volume   64.27
_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  Nb1  1  0.0  0.0  0.06  1.0
  Nb  Nb2  1  0.7  0.0  0.28  1.0
  V  V3  1  0.0  0.0  0.35  1.0
  As  As0  1  0.0  0.15  0.11  1.0

data_Nb2VAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.3
_cell_length_c   5.18
_cell_angle_alpha   114.51
_cell_angle_beta   109.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2VAs
_chemical_formula_sum   'Nb2 V1 As1'
_cell_volume   64.27
_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  0.06  0.06  1.0
  Nb  Nb1  1  0.0  0.28  0.58  1.0
  V  V2  1  0.0  0.35  0.35  1.0
  As  As3  1  0.85  0.96  0.96  1.0

Nb Nb V As
Nb Nb V As 0 3 o o o 0 2 o o o 1 2 + o o 