data_SrLi2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrLi2Sc
_chemical_formula_sum   'Sr1 Li2 Sc1'
_cell_volume   112.75
_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
  Sr  Sr3  1  0.55  0.0  0.99  1.0
  Li  Li0  1  0.0  0.0  0.84  1.0
  Li  Li1  1  0.55  0.0  0.45  1.0
  Sc  Sc2  1  0.0  0.0  0.67  1.0

data_SrLi2Sc
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   8.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrLi2Sc
_chemical_formula_sum   'Sr1 Li2 Sc1'
_cell_volume   112.81
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Sr  Sr0  1  0.55  0.0  0.99  1.0
  Li  Li1  1  0.0  0.0  0.84  1.0
  Li  Li2  1  0.55  0.0  0.45  1.0
  Sc  Sc3  1  0.0  0.0  0.67  1.0

Sr Li Li Sc
Sr Li Li Sc 0 1 o o o 0 1 + o o 1 3 o o o 2 3 o o o 2 3 + o o 