data_LaSc4As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc4As
_chemical_formula_sum   'La1 Sc4 As1'
_cell_volume   157.81
_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
  La  La1  1  0.14  0.14  0.14  1.0
  Sc  Sc2  1  0.23  0.23  0.35  1.0
  Sc  Sc3  1  0.23  0.35  0.23  1.0
  Sc  Sc4  1  0.35  0.23  0.23  1.0
  Sc  Sc5  1  0.35  0.35  0.35  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_LaSc4As
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSc4As
_chemical_formula_sum   'La3 Sc12 As3'
_cell_volume   473.43
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  La  La0  3  0.0  0.0  0.86  1.0
  Sc  Sc1  9  0.04  0.09  0.73  1.0
  Sc  Sc2  3  0.0  0.0  0.65  1.0
  As  As3  3  0.0  0.0  0.0  1.0

La Sc Sc Sc Sc As
La Sc Sc Sc Sc As 0 5 o o o 0 3 o o o 0 2 o o o 0 1 o o o 1 3 o o o 1 2 o o o 1 4 o o o 2 3 o o o 2 4 o o o 3 4 o o o 
LaSc4As crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to three equivalent Sc(1) and one As(1) atom. All La(1)-Sc(1) bond lengths are 1.88 Å. The La(1)-As(1) bond length is 2.15 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 5-coordinate geometry to one La(1), one Sc(2), two equivalent Sc(1), and one As(1) atom. The Sc(1)-Sc(2) bond length is 1.35 Å. Both Sc(1)-Sc(1) bond lengths are 0.78 Å. The Sc(1)-As(1) bond length is 3.20 Å. In the second Sc site, Sc(2) is bonded in a 3-coordinate geometry to three equivalent Sc(1) atoms. As(1) is bonded in a distorted single-bond geometry to one La(1) and three equivalent Sc(1) atoms.