data_BaZr2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   7.3
_cell_angle_alpha   93.2
_cell_angle_beta   93.2
_cell_angle_gamma   36.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ti
_chemical_formula_sum   'Ba1 Zr2 Ti1'
_cell_volume   113.83
_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  0.66  0.0  0.64  1.0
  Zr  Zr2  1  0.21  0.0  0.04  1.0
  Zr  Zr3  1  0.11  0.0  0.25  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0

data_BaZr2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   5.13
_cell_length_c   7.3
_cell_angle_alpha   93.2
_cell_angle_beta   90.0
_cell_angle_gamma   108.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZr2Ti
_chemical_formula_sum   'Ba1 Zr2 Ti1'
_cell_volume   113.83
_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  0.34  0.36  1.0
  Zr  Zr1  1  0.0  0.79  0.96  1.0
  Zr  Zr2  1  0.0  0.89  0.75  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0

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