data_Ba2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   3.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Zr
_chemical_formula_sum   'Ba2 Zr1'
_cell_volume   124.13
_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  0.61  0.44  1.0
  Ba  Ba1  1  0.12  0.8  0.23  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0

data_Ba2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Zr
_chemical_formula_sum   'Ba2 Zr1'
_cell_volume   124.13
_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  0.23  0.12  0.8  1.0
  Ba  Ba1  1  0.44  -0.0  0.61  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0

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