data_LaAg4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaAg4Br
_chemical_formula_sum   'La1 Ag4 Br1'
_cell_volume   135.29
_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  La5  1  0.04  0.04  0.04  1.0
  Ag  Ag0  1  0.05  0.05  0.09  1.0
  Ag  Ag1  1  0.05  0.09  0.05  1.0
  Ag  Ag2  1  0.09  0.05  0.05  1.0
  Ag  Ag3  1  0.09  0.09  0.09  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0

data_LaAg4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   14.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaAg4Br
_chemical_formula_sum   'La3 Ag12 Br3'
_cell_volume   405.87
_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  0.96  1.0
  Ag  Ag1  9  0.01  0.03  0.93  1.0
  Ag  Ag2  3  0.0  0.0  0.91  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

La Ag Ag Ag Ag Br
La Ag Ag Ag Ag Br 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 
LaAg4Br is Copper structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three LaAg4Br clusters. La(1) is bonded in a distorted single-bond geometry to three equivalent Ag(1) and one Br(1) atom. All La(1)-Ag(1) bond lengths are 0.45 Å. The La(1)-Br(1) bond length is 0.53 Å. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a 3-coordinate geometry to one La(1), one Ag(2), and two equivalent Ag(1) atoms. The Ag(1)-Ag(2) bond length is 0.39 Å. Both Ag(1)-Ag(1) bond lengths are 0.23 Å. In the second Ag site, Ag(2) is bonded in a 3-coordinate geometry to three equivalent Ag(1) atoms. Br(1) is bonded in a single-bond geometry to one La(1) atom.