data_LiSmS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   6.89
_cell_angle_alpha   132.38
_cell_angle_beta   132.38
_cell_angle_gamma   69.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSmS2
_chemical_formula_sum   'Li2 Sm2 S4'
_cell_volume   174.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.0  0.78  0.83  1.0
  Sm  Sm2  1  0.0  0.0  0.65  1.0
  Sm  Sm3  1  0.78  0.0  0.83  1.0
  S  S4  1  0.0  0.0  0.86  1.0
  S  S5  1  0.78  0.0  0.03  1.0
  S  S6  1  0.0  0.0  0.45  1.0
  S  S7  1  0.78  0.0  0.62  1.0

data_LiSmS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   6.89
_cell_angle_alpha   113.81
_cell_angle_beta   113.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSmS2
_chemical_formula_sum   'Li2 Sm2 S4'
_cell_volume   174.85
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Li  Li1  1  0.95  0.78  0.95  1.0
  Sm  Sm2  1  0.17  0.0  0.95  1.0
  Sm  Sm3  1  0.35  0.0  0.35  1.0
  S  S4  1  0.14  0.0  0.14  1.0
  S  S5  1  0.38  0.0  0.16  1.0
  S  S6  1  0.55  0.0  0.55  1.0
  S  S7  1  0.97  0.0  0.75  1.0

Li Li Sm Sm S S S S
Li Li Sm Sm S S S S 0 3 - o - 0 1 o - - 0 4 o o - 0 5 - o o 2 7 - o o 2 6 o o o 2 4 o o o 3 4 + o o 3 7 o o o 3 5 o o + 4 7 - o o 