data_LaSc2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSc2Zn
_chemical_formula_sum   'La1 Sc2 Zn1'
_cell_volume   99.32
_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  La0  1  0.51  0.51  0.51  1.0
  Sc  Sc1  1  0.84  0.84  0.84  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.68  0.68  0.68  1.0

data_LaSc2Zn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   12.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaSc2Zn
_chemical_formula_sum   'La3 Sc6 Zn3'
_cell_volume   297.95
_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  0.49  1.0
  Sc  Sc1  3  0.0  0.0  0.0  1.0
  Sc  Sc2  3  0.0  0.0  0.16  1.0
  Zn  Zn3  3  0.0  0.0  0.32  1.0

La Sc Sc Zn
La Sc Sc Zn 0 3 o o o 1 3 o o o 1 2 + + + 
LaSc2Zn crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to one Zn(1) atom. The La(1)-Zn(1) bond length is 2.07 Å. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a distorted single-bond geometry to one Sc(2) and one Zn(1) atom. The Sc(1)-Sc(2) bond length is 2.07 Å. The Sc(1)-Zn(1) bond length is 2.07 Å. In the second Sc site, Sc(2) is bonded to one Sc(1) and three equivalent Zn(1) atoms to form distorted corner-sharing ScScZn3 trigonal pyramids. All Sc(2)-Zn(1) bond lengths are 3.00 Å. Zn(1) is bonded in a distorted linear geometry to one La(1), one Sc(1), and three equivalent Sc(2) atoms.