data_NaTiRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiRe
_chemical_formula_sum   'Na1 Ti1 Re1'
_cell_volume   53.63
_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  0.0  0.0  0.05  1.0
  Ti  Ti2  1  0.0  0.59  0.23  1.0
  Re  Re1  1  0.38  0.8  0.84  1.0

data_NaTiRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiRe
_chemical_formula_sum   'Na1 Ti1 Re1'
_cell_volume   53.63
_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  0.0  0.0  0.05  1.0
  Ti  Ti1  1  0.0  0.59  0.23  1.0
  Re  Re2  1  0.38  0.8  0.84  1.0

Na Ti Re
Na Ti Re 0 2 - - - 0 2 o - - 0 2 o o - 0 1 o o o 0 1 o - o 2 2 + + o 2 2 o + o 2 2 + o o 