data_BaNb2V
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   6.39
_cell_angle_alpha   104.02
_cell_angle_beta   104.02
_cell_angle_gamma   40.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2V
_chemical_formula_sum   'Ba1 Nb2 V1'
_cell_volume   100.69
_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
  Ba  Ba0  1  0.9  0.0  0.08  1.0
  Nb  Nb1  1  0.44  0.0  0.78  1.0
  Nb  Nb2  1  0.37  0.0  0.39  1.0
  V  V3  1  0.0  0.0  0.0  1.0

data_BaNb2V
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   5.03
_cell_length_c   6.39
_cell_angle_alpha   104.02
_cell_angle_beta   90.0
_cell_angle_gamma   110.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2V
_chemical_formula_sum   'Ba1 Nb2 V1'
_cell_volume   100.69
_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
  Ba  Ba0  1  0.0  0.1  0.92  1.0
  Nb  Nb1  1  0.0  0.56  0.22  1.0
  Nb  Nb2  1  0.0  0.63  0.61  1.0
  V  V3  1  0.0  0.0  0.0  1.0

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