data_Zr2NbV
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   2.98
_cell_angle_alpha   100.52
_cell_angle_beta   100.52
_cell_angle_gamma   115.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbV
_chemical_formula_sum   'Zr2 Nb1 V1'
_cell_volume   77.61
_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
  Zr  Zr2  1  0.97  0.34  0.4  1.0
  Zr  Zr3  1  0.97  0.66  0.4  1.0
  Nb  Nb0  1  0.96  0.0  0.0  1.0
  V  V1  1  0.0  0.0  0.0  1.0

data_Zr2NbV
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   115.43
_cell_angle_beta   100.52
_cell_angle_gamma   100.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbV
_chemical_formula_sum   'Zr2 Nb1 V1'
_cell_volume   77.61
_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
  Zr  Zr0  1  0.4  0.97  0.34  1.0
  Zr  Zr1  1  0.4  0.97  0.66  1.0
  Nb  Nb2  1  0.0  0.96  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0

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