data_Sc5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   7.59
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   31.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Sn
_chemical_formula_sum   'Sc5 Sn1'
_cell_volume   142.45
_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  0.61  0.0  0.01  1.0
  Sc  Sc1  1  0.74  0.0  0.89  1.0
  Sc  Sc2  1  0.21  0.0  0.41  1.0
  Sc  Sc3  1  0.83  0.0  0.36  1.0
  Sc  Sc4  1  0.39  0.0  0.87  1.0
  Sn  Sn5  1  0.11  0.0  0.38  1.0

data_Sc5Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   6.1
_cell_length_c   7.59
_cell_angle_alpha   103.94
_cell_angle_beta   90.0
_cell_angle_gamma   105.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Sn
_chemical_formula_sum   'Sc5 Sn1'
_cell_volume   142.45
_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  0.0  0.17  0.64  1.0
  Sc  Sc1  1  0.0  0.26  0.11  1.0
  Sc  Sc2  1  0.0  0.39  0.99  1.0
  Sc  Sc3  1  0.0  0.61  0.13  1.0
  Sc  Sc4  1  0.0  0.79  0.59  1.0
  Sn  Sn5  1  0.0  0.89  0.62  1.0

Sc Sc Sc Sc Sc Sn
Sc Sc Sc Sc Sc Sn 0 4 o o - 0 1 o o - 2 5 o o o 3 5 + o o 