data_Na2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   4.81
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   97.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeRe
_chemical_formula_sum   'Na2 Fe1 Re1'
_cell_volume   76.6
_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  0.19  0.4  0.78  1.0
  Na  Na2  1  0.86  0.0  0.46  1.0
  Fe  Fe0  1  0.04  0.0  0.31  1.0
  Re  Re3  1  0.01  0.4  0.92  1.0

data_Na2FeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.81
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   97.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2FeRe
_chemical_formula_sum   'Na2 Fe1 Re1'
_cell_volume   76.6
_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  0.19  0.4  0.78  1.0
  Na  Na1  1  0.86  0.0  0.46  1.0
  Fe  Fe2  1  0.04  0.0  0.31  1.0
  Re  Re3  1  0.01  0.4  0.92  1.0

Na Na Fe Re
Na Na Fe Re 0 3 o o o 1 2 + o o 