data_BaZr2Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Nb
_chemical_formula_sum   'Ba1 Zr2 Nb1'
_cell_volume   108.23
_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  0.25  0.0  0.12  1.0
  Zr  Zr2  1  0.25  0.0  0.08  1.0
  Zr  Zr3  1  0.0  0.0  0.41  1.0
  Nb  Nb1  1  0.0  0.0  0.15  1.0

data_BaZr2Nb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   10.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaZr2Nb
_chemical_formula_sum   'Ba1 Zr2 Nb1'
_cell_volume   108.25
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.25  0.0  0.12  1.0
  Zr  Zr1  1  0.0  0.0  0.41  1.0
  Zr  Zr2  1  0.25  0.0  0.08  1.0
  Nb  Nb3  1  0.0  0.0  0.15  1.0

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