data_LiSc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   32.45
_cell_angle_beta   32.45
_cell_angle_gamma   32.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2As
_chemical_formula_sum   'Li1 Sc2 As1'
_cell_volume   90.2
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.0  0.72  1.0
  Sc  Sc3  1  0.0  0.0  0.34  1.0
  As  As0  1  0.0  0.0  0.03  1.0

data_LiSc2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.84
_cell_length_b   3.95
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   108.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiSc2As
_chemical_formula_sum   'Li2 Sc4 As2'
_cell_volume   180.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.28  1.0
  Sc  Sc2  2  0.0  0.0  0.66  1.0
  As  As3  2  0.0  0.0  0.97  1.0

Li Sc Sc As
Li Sc Sc As 0 3 o o o 0 1 o o - 0 2 o o o 1 3 o o + 2 3 o o o 