data_LaRuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuBr3
_chemical_formula_sum   'La1 Ru1 Br3'
_cell_volume   128.01
_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  La4  1  0.52  0.52  0.52  1.0
  Ru  Ru0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.0  0.52  0.0  1.0
  Br  Br2  1  0.0  0.0  0.52  1.0
  Br  Br3  1  0.52  0.0  0.0  1.0

data_LaRuBr3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.13
_cell_length_b   7.13
_cell_length_c   8.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaRuBr3
_chemical_formula_sum   'La3 Ru3 Br9'
_cell_volume   384.04
_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  0.52  1.0
  Ru  Ru1  3  0.0  0.0  0.0  1.0
  Br  Br2  9  0.01  0.51  0.51  1.0

La Ru Br Br Br
La Ru Br Br Br 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 0 1 + + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
LaRuBr3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent Br(1) atoms to form LaBr12 cuboctahedra that share corners with twelve equivalent La(1)Br12 cuboctahedra, faces with six equivalent La(1)Br12 cuboctahedra, and faces with eight equivalent Ru(1)Br6 octahedra. There are a spread of La(1)-Br(1) bond distances ranging from 3.42-3.71 Å. Ru(1) is bonded to six equivalent Br(1) atoms to form RuBr6 octahedra that share corners with six equivalent Ru(1)Br6 octahedra and faces with eight equivalent La(1)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.42 Å) and three longer (2.62 Å) Ru(1)-Br(1) bond lengths. Br(1) is bonded to four equivalent La(1) and two equivalent Ru(1) atoms to form a mixture of distorted edge, face, and corner-sharing BrLa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°.