data_Na2TiRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.45
_cell_length_b   10.45
_cell_length_c   10.45
_cell_angle_alpha   160.91
_cell_angle_beta   160.91
_cell_angle_gamma   27.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TiRe2
_chemical_formula_sum   'Na2 Ti1 Re2'
_cell_volume   121.93
_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  0.5  1.0
  Na  Na1  1  0.0  0.0  0.81  1.0
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.0  0.73  0.08  1.0
  Re  Re3  1  0.73  0.0  0.08  1.0

data_Na2TiRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   103.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2TiRe2
_chemical_formula_sum   'Na4 Ti2 Re4'
_cell_volume   243.85
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.19  1.0
  Na  Na1  2  0.0  0.0  0.5  1.0
  Ti  Ti2  2  0.0  0.0  0.0  1.0
  Re  Re3  4  0.37  0.37  0.66  1.0

Na Na Ti Re Re
Na Na Ti Re Re 0 4 - o o 0 3 o - o 1 2 o o + 3 4 - + o 