data_LiSc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   6.65
_cell_angle_alpha   104.62
_cell_angle_beta   104.62
_cell_angle_gamma   56.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2As
_chemical_formula_sum   'Li1 Sc2 As1'
_cell_volume   88.27
_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  0.31  0.0  0.51  1.0
  Sc  Sc3  1  1.0  0.0  0.86  1.0
  As  As0  1  0.65  0.0  0.18  1.0

data_LiSc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.08
_cell_length_c   6.65
_cell_angle_alpha   104.62
_cell_angle_beta   90.0
_cell_angle_gamma   118.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc2As
_chemical_formula_sum   'Li1 Sc2 As1'
_cell_volume   88.27
_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  Li0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.14  1.0
  Sc  Sc2  1  0.0  0.69  0.49  1.0
  As  As3  1  0.0  0.35  0.82  1.0

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