data_BaTiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   149.65
_cell_angle_beta   127.58
_cell_angle_gamma   61.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiRe2
_chemical_formula_sum   'Ba1 Ti1 Re2'
_cell_volume   77.4
_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  0.0  0.98  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.52  0.0  0.25  1.0
  Re  Re2  1  0.0  0.56  0.73  1.0

data_BaTiRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   5.12
_cell_length_c   5.8
_cell_angle_alpha   116.21
_cell_angle_beta   105.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiRe2
_chemical_formula_sum   'Ba1 Ti1 Re2'
_cell_volume   77.4
_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  0.98  0.98  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.25  0.73  1.0
  Re  Re3  1  0.44  0.17  0.17  1.0

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