data_LaRuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   4.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuBr
_chemical_formula_sum   'La1 Ru1 Br1'
_cell_volume   70.69
_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  0.28  0.28  0.28  1.0
  Ru  Ru2  1  0.92  0.92  0.92  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaRuBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   11.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaRuBr
_chemical_formula_sum   'La3 Ru3 Br3'
_cell_volume   212.08
_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  0.72  1.0
  Ru  Ru1  3  0.0  0.0  0.08  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

La Ru Br
La Ru Br 0 2 o o o 0 2 o o + 0 2 o + o 0 2 + o o 0 1 - - o 0 1 - o - 0 1 o - - 1 2 + + + 
LaRuBr crystallizes in the trigonal R3m space group. La(1) is bonded to three equivalent Ru(1) and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing LaRu3Br4 hexagonal pyramids. All La(1)-Ru(1) bond lengths are 2.70 Å. There are three shorter (2.74 Å) and one longer (3.20 Å) La(1)-Br(1) bond length. Ru(1) is bonded in a single-bond geometry to three equivalent La(1) and one Br(1) atom. The Ru(1)-Br(1) bond length is 0.88 Å. Br(1) is bonded in a single-bond geometry to four equivalent La(1) and one Ru(1) atom.