data_Ba3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07
_cell_length_b   4.09
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   91.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr
_chemical_formula_sum   'Ba3 Zr1'
_cell_volume   183.2
_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  0.82  0.04  0.77  1.0
  Ba  Ba1  1  0.89  0.0  0.51  1.0
  Ba  Ba2  1  0.03  0.04  0.25  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_Ba3Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.09
_cell_length_c   11.02
_cell_angle_alpha   90.0
_cell_angle_beta   91.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Zr
_chemical_formula_sum   'Ba3 Zr1'
_cell_volume   183.2
_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  0.03  0.04  0.25  1.0
  Ba  Ba1  1  0.82  0.04  0.77  1.0
  Ba  Ba2  1  0.89  0.0  0.51  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

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