data_TaTiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiRe2
_chemical_formula_sum   'Ta1 Ti1 Re2'
_cell_volume   64.51
_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
  Ta  Ta2  1  0.58  0.0  0.51  1.0
  Ti  Ti3  1  0.0  0.0  0.12  1.0
  Re  Re0  1  0.58  0.0  0.0  1.0
  Re  Re1  1  0.0  0.0  0.76  1.0

data_TaTiRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTiRe2
_chemical_formula_sum   'Ta1 Ti1 Re2'
_cell_volume   64.51
_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
  Ta  Ta0  1  0.58  0.0  0.51  1.0
  Ti  Ti1  1  0.0  0.0  0.12  1.0
  Re  Re2  1  0.0  0.0  0.76  1.0
  Re  Re3  1  0.58  0.0  0.0  1.0

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