data_Sc2ReCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   35.23
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReCl
_chemical_formula_sum   'Sc2 Re1 Cl1'
_cell_volume   74.28
_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
  Sc  Sc2  1  0.3  0.0  0.18  1.0
  Sc  Sc3  1  0.0  0.0  0.42  1.0
  Re  Re1  1  0.3  0.0  0.75  1.0
  Cl  Cl0  1  0.0  0.0  0.78  1.0

data_Sc2ReCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.6
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   107.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2ReCl
_chemical_formula_sum   'Sc2 Re1 Cl1'
_cell_volume   74.28
_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
  Sc  Sc0  1  0.58  0.0  0.58  1.0
  Sc  Sc1  1  0.82  0.3  0.82  1.0
  Re  Re2  1  0.25  0.3  0.25  1.0
  Cl  Cl3  1  0.22  0.0  0.22  1.0

Sc Sc Re Cl