data_BaTiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   152.5
_cell_angle_beta   152.5
_cell_angle_gamma   39.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTiRe
_chemical_formula_sum   'Ba1 Ti1 Re1'
_cell_volume   74.72
_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  0.06  1.0
  Ti  Ti2  1  0.0  0.0  0.54  1.0
  Re  Re1  1  0.0  0.0  0.97  1.0

data_BaTiRe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.74
_cell_length_b   4.74
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   109.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTiRe
_chemical_formula_sum   'Ba2 Ti2 Re2'
_cell_volume   149.44
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.06  0.0  0.06  1.0
  Ti  Ti1  2  0.04  0.5  0.54  1.0
  Re  Re2  2  0.47  0.5  0.97  1.0

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