data_ScUS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   131.71
_cell_angle_beta   131.71
_cell_angle_gamma   70.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScUS2
_chemical_formula_sum   'Sc2 U2 S4'
_cell_volume   152.32
_cell_formula_units_Z   2
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
  Sc  Sc1  1  0.0  0.67  0.67  1.0
  U  U2  1  0.0  0.0  0.33  1.0
  U  U3  1  0.67  0.0  0.67  1.0
  S  S4  1  0.0  0.67  0.27  1.0
  S  S5  1  0.0  0.67  0.06  1.0
  S  S6  1  0.0  0.0  0.61  1.0
  S  S7  1  0.0  0.0  0.05  1.0

data_ScUS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   6.53
_cell_angle_alpha   114.14
_cell_angle_beta   114.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScUS2
_chemical_formula_sum   'Sc2 U2 S4'
_cell_volume   152.32
_cell_formula_units_Z   2
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
  Sc  Sc1  1  0.99  0.67  0.99  1.0
  U  U2  1  0.33  0.33  0.33  1.0
  U  U3  1  0.67  0.99  0.99  1.0
  S  S4  1  0.05  0.05  0.05  1.0
  S  S5  1  0.39  0.06  0.39  1.0
  S  S6  1  0.6  0.27  0.6  1.0
  S  S7  1  0.61  0.61  0.61  1.0

Sc Sc U U S S S S
Sc Sc U U S S S S 0 7 o o o 0 1 o - - 0 3 - o - 1 7 o + + 2 5 o - o 2 4 o - o 2 7 o o o 2 6 o o o 3 7 + o + 4 5 o o o 4 6 o + o 