data_LaAgSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAgSb4
_chemical_formula_sum   'La1 Ag1 Sb4'
_cell_volume   172.33
_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  0.21  0.21  0.21  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.3  0.3  0.53  1.0
  Sb  Sb3  1  0.3  0.53  0.3  1.0
  Sb  Sb4  1  0.53  0.3  0.3  1.0
  Sb  Sb5  1  0.53  0.53  0.53  1.0

data_LaAgSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   15.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAgSb4
_chemical_formula_sum   'La3 Ag3 Sb12'
_cell_volume   517.0
_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  0.79  1.0
  Ag  Ag1  3  0.0  0.0  0.0  1.0
  Sb  Sb2  9  0.08  0.16  0.62  1.0
  Sb  Sb3  3  0.0  0.0  0.47  1.0

La Ag Sb Sb Sb Sb
La Ag Sb Sb Sb Sb 0 1 o o o 0 4 o o o 0 3 o o o 0 2 o o o 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaAgSb4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 7-coordinate geometry to one Ag(1), three equivalent Sb(2), and six equivalent Sb(1) atoms. The La(1)-Ag(1) bond length is 3.19 Å. All La(1)-Sb(2) bond lengths are 3.61 Å. There are three shorter (2.73 Å) and three longer (3.73 Å) La(1)-Sb(1) bond lengths. Ag(1) is bonded in a 4-coordinate geometry to one La(1) and three equivalent Sb(1) atoms. All Ag(1)-Sb(1) bond lengths are 2.85 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 2.53 Å. In the second Sb site, Sb(1) is bonded in a 6-coordinate geometry to two equivalent La(1), one Ag(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 1.46 Å.