data_Ba2ZrNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   6.64
_cell_length_c   3.25
_cell_angle_alpha   91.51
_cell_angle_beta   91.51
_cell_angle_gamma   121.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrNb
_chemical_formula_sum   'Ba2 Zr1 Nb1'
_cell_volume   121.95
_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  0.53  0.9  0.62  1.0
  Ba  Ba1  1  0.53  0.1  0.62  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.24  0.0  0.0  1.0

data_Ba2ZrNb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   6.47
_cell_length_c   6.64
_cell_angle_alpha   60.83
_cell_angle_beta   88.49
_cell_angle_gamma   86.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrNb
_chemical_formula_sum   'Ba2 Zr1 Nb1'
_cell_volume   121.95
_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  0.38  0.1  0.43  1.0
  Ba  Ba1  1  0.38  0.9  0.63  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Nb  Nb3  1  0.0  0.0  0.24  1.0

Ba Ba Zr Nb