data_ScSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   116.5
_cell_angle_beta   116.5
_cell_angle_gamma   116.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc1 Sn3'
_cell_volume   101.18
_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  0.0  0.0  1.0
  Sn  Sn1  1  0.0  0.93  0.13  1.0
  Sn  Sn2  1  0.46  0.53  0.13  1.0
  Sn  Sn3  1  0.54  0.53  0.13  1.0

data_ScSn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   116.5
_cell_angle_beta   100.91
_cell_angle_gamma   100.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScSn3
_chemical_formula_sum   'Sc1 Sn3'
_cell_volume   101.18
_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  0.0  0.0  1.0
  Sn  Sn1  1  0.13  0.59  0.6  1.0
  Sn  Sn2  1  0.13  0.67  0.6  1.0
  Sn  Sn3  1  0.13  0.13  0.2  1.0

Sc Sn Sn Sn
Sc Sn Sn Sn 0 1 o - o 2 3 o o o 