data_BaZrTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.66
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   97.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTi2
_chemical_formula_sum   'Ba1 Zr1 Ti2'
_cell_volume   107.08
_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  0.11  0.33  0.51  1.0
  Zr  Zr3  1  0.13  0.0  0.94  1.0
  Ti  Ti1  1  0.8  0.0  0.6  1.0
  Ti  Ti2  1  0.61  0.33  0.72  1.0

data_BaZrTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.66
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   97.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrTi2
_chemical_formula_sum   'Ba1 Zr1 Ti2'
_cell_volume   107.08
_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  0.11  0.33  0.51  1.0
  Zr  Zr1  1  0.13  0.0  0.94  1.0
  Ti  Ti2  1  0.61  0.33  0.72  1.0
  Ti  Ti3  1  0.8  0.0  0.6  1.0

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