data_Ba2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   138.82
_cell_angle_beta   119.72
_cell_angle_gamma   75.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   129.2
_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  0.16  0.0  0.32  1.0
  Ba  Ba1  1  0.0  0.0  0.87  1.0
  Ti  Ti3  1  0.0  0.0  0.25  1.0
  Re  Re2  1  0.16  0.0  0.12  1.0

data_Ba2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.28
_cell_angle_beta   69.41
_cell_angle_gamma   69.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   129.2
_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  0.16  0.16  0.68  1.0
  Ba  Ba1  1  0.87  0.0  0.13  1.0
  Ti  Ti2  1  0.25  -0.0  0.75  1.0
  Re  Re3  1  0.96  0.16  0.88  1.0

Ba Ba Ti Re