data_NaCoRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   3.86
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   92.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoRe2
_chemical_formula_sum   'Na1 Co1 Re2'
_cell_volume   69.39
_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
  Na  Na1  1  0.95  0.0  0.02  1.0
  Co  Co0  1  0.87  0.93  0.94  1.0
  Re  Re2  1  0.15  0.93  0.48  1.0
  Re  Re3  1  0.14  0.0  0.82  1.0

data_NaCoRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   3.86
_cell_length_c   6.85
_cell_angle_alpha   90.0
_cell_angle_beta   92.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoRe2
_chemical_formula_sum   'Na1 Co1 Re2'
_cell_volume   69.39
_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
  Na  Na0  1  0.95  0.0  0.02  1.0
  Co  Co1  1  0.87  0.93  0.94  1.0
  Re  Re2  1  0.14  0.0  0.82  1.0
  Re  Re3  1  0.15  0.93  0.48  1.0

Na Co Re Re
Na Co Re Re 0 1 o - - 1 3 + + o 2 3 o + o 2 2 + o o 