data_BaZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   7.15
_cell_angle_alpha   92.65
_cell_angle_beta   92.65
_cell_angle_gamma   34.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Nb
_chemical_formula_sum   'Ba1 Zr2 Nb1'
_cell_volume   115.2
_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  0.64  1.0
  Zr  Zr2  1  0.78  0.0  0.04  1.0
  Zr  Zr3  1  0.41  0.0  0.2  1.0
  Nb  Nb1  1  0.37  0.0  0.97  1.0

data_BaZr2Nb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.31
_cell_length_c   7.15
_cell_angle_alpha   92.65
_cell_angle_beta   90.0
_cell_angle_gamma   107.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Nb
_chemical_formula_sum   'Ba1 Zr2 Nb1'
_cell_volume   115.2
_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  0.36  1.0
  Zr  Zr1  1  0.0  0.22  0.96  1.0
  Zr  Zr2  1  0.0  0.59  0.8  1.0
  Nb  Nb3  1  0.0  0.63  0.03  1.0

Ba Zr Zr Nb