data_TiCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   2.67
_cell_angle_alpha   100.27
_cell_angle_beta   100.27
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoRe2
_chemical_formula_sum   'Ti1 Co1 Re2'
_cell_volume   56.97
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.64  0.0  0.0  1.0
  Re  Re1  1  0.86  0.85  0.26  1.0
  Re  Re2  1  0.86  0.15  0.26  1.0

data_TiCoRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   5.03
_cell_length_c   5.05
_cell_angle_alpha   116.91
_cell_angle_beta   100.27
_cell_angle_gamma   99.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoRe2
_chemical_formula_sum   'Ti1 Co1 Re2'
_cell_volume   56.97
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  -0.0  0.0  0.64  1.0
  Re  Re2  1  0.1  0.85  0.71  1.0
  Re  Re3  1  0.41  0.15  0.01  1.0

Ti Co Re Re