data_Ba2ZrTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.04
_cell_angle_alpha   101.01
_cell_angle_beta   101.01
_cell_angle_gamma   33.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrTi
_chemical_formula_sum   'Ba2 Zr1 Ti1'
_cell_volume   123.71
_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  0.39  0.0  0.44  1.0
  Ba  Ba1  1  0.15  0.0  0.48  1.0
  Zr  Zr3  1  0.27  0.0  0.96  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0

data_Ba2ZrTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   6.04
_cell_length_c   6.13
_cell_angle_alpha   101.01
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZrTi
_chemical_formula_sum   'Ba2 Zr1 Ti1'
_cell_volume   123.71
_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  0.44  0.39  1.0
  Ba  Ba1  1  0.0  0.48  0.15  1.0
  Zr  Zr2  1  0.0  0.96  0.27  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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