data_TiCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.64
_cell_length_b   4.3
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoRe2
_chemical_formula_sum   'Ti1 Co1 Re2'
_cell_volume   56.18
_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  0.88  0.0  0.48  1.0
  Co  Co0  1  1.0  0.15  0.71  1.0
  Re  Re1  1  0.64  0.0  0.01  1.0
  Re  Re2  1  0.76  0.15  0.23  1.0

data_TiCoRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.64
_cell_length_b   4.3
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   100.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoRe2
_chemical_formula_sum   'Ti1 Co1 Re2'
_cell_volume   56.18
_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  0.88  0.0  0.48  1.0
  Co  Co1  1  1.0  0.15  0.71  1.0
  Re  Re2  1  0.64  0.0  0.01  1.0
  Re  Re3  1  0.76  0.15  0.23  1.0

Ti Co Re Re
Ti Co Re Re 0 3 o o o 0 1 o o o 2 3 o o o 