data_NaSc2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   134.53
_cell_angle_beta   134.53
_cell_angle_gamma   66.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Re
_chemical_formula_sum   'Na1 Sc2 Re1'
_cell_volume   79.49
_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  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.54  1.0
  Sc  Sc3  1  0.0  0.09  0.27  1.0
  Re  Re1  1  0.09  0.0  0.27  1.0

data_NaSc2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.42
_cell_angle_alpha   112.73
_cell_angle_beta   112.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSc2Re
_chemical_formula_sum   'Na1 Sc2 Re1'
_cell_volume   79.49
_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  0.0  1.0
  Sc  Sc1  1  0.46  0.0  0.46  1.0
  Sc  Sc2  1  0.83  0.09  0.83  1.0
  Re  Re3  1  0.73  0.0  0.83  1.0

Na Sc Sc Re