data_Ba2TiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   9.03
_cell_angle_alpha   100.89
_cell_angle_beta   100.89
_cell_angle_gamma   59.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   144.29
_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  0.19  0.0  0.9  1.0
  Ba  Ba1  1  0.23  0.0  0.71  1.0
  Ti  Ti3  1  0.28  0.0  0.31  1.0
  Re  Re2  1  0.76  0.0  0.3  1.0

data_Ba2TiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.37
_cell_length_c   9.03
_cell_angle_alpha   100.89
_cell_angle_beta   90.0
_cell_angle_gamma   119.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiRe
_chemical_formula_sum   'Ba2 Ti1 Re1'
_cell_volume   144.29
_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  0.77  0.29  1.0
  Ba  Ba1  1  0.0  0.81  0.1  1.0
  Ti  Ti2  1  0.0  0.72  0.69  1.0
  Re  Re3  1  0.0  0.24  0.7  1.0

Ba Ba Ti Re