data_BaZr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69
_cell_length_b   4.31
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr
_chemical_formula_sum   'Ba2 Zr2'
_cell_volume   148.4
_cell_formula_units_Z   2
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  0.39  0.23  0.34  1.0
  Ba  Ba1  1  0.85  0.08  0.99  1.0
  Zr  Zr2  1  0.76  0.23  0.59  1.0
  Zr  Zr3  1  0.48  0.08  0.74  1.0

data_BaZr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.69
_cell_length_b   4.31
_cell_length_c   9.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaZr
_chemical_formula_sum   'Ba2 Zr2'
_cell_volume   148.4
_cell_formula_units_Z   2
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  2  0.27  0.08  0.17  1.0
  Zr  Zr1  2  0.36  0.92  0.57  1.0

Ba Ba Zr Zr
Ba Ba Zr Zr 0 2 o o o 1 3 o o o 2 3 o o o 