data_BaZrNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19
_cell_length_b   4.81
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrNb2
_chemical_formula_sum   'Ba1 Zr1 Nb2'
_cell_volume   109.51
_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  0.83  0.0  0.57  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.61  0.41  0.01  1.0
  Nb  Nb2  1  0.05  0.41  0.13  1.0

data_BaZrNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.81
_cell_length_c   7.3
_cell_angle_alpha   90.0
_cell_angle_beta   102.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrNb2
_chemical_formula_sum   'Ba1 Zr1 Nb2'
_cell_volume   109.51
_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  0.83  0.0  0.57  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.05  0.41  0.13  1.0
  Nb  Nb3  1  0.61  0.41  0.01  1.0

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