data_LaOsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.72
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaOsBr
_chemical_formula_sum   'La1 Os1 Br1'
_cell_volume   74.26
_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  0.34  0.34  0.34  1.0
  Os  Os2  1  0.67  0.67  0.67  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaOsBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   11.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaOsBr
_chemical_formula_sum   'La3 Os3 Br3'
_cell_volume   222.79
_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  0.66  1.0
  Os  Os1  3  0.0  0.0  0.33  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

La Os Br
LaOsBr crystallizes in the trigonal R3m space group. La(1) is bonded to four equivalent Os(1) and four equivalent Br(1) atoms to form distorted LaOs4Br4 hexagonal bipyramids that share corners with six equivalent Os(1)La4Br3 hexagonal pyramids, corners with six equivalent Br(1)La4Os3 hexagonal pyramids, edges with twelve equivalent La(1)Os4Br4 hexagonal bipyramids, edges with three equivalent Os(1)La4Br3 hexagonal pyramids, and edges with three equivalent Br(1)La4Os3 hexagonal pyramids. There are three shorter (2.72 Å) and one longer (3.84 Å) La(1)-Os(1) bond length. There are three shorter (2.72 Å) and one longer (3.89 Å) La(1)-Br(1) bond length. Os(1) is bonded to four equivalent La(1) and three equivalent Br(1) atoms to form OsLa4Br3 hexagonal pyramids that share corners with six equivalent La(1)Os4Br4 hexagonal bipyramids, corners with four equivalent Br(1)La4Os3 hexagonal pyramids, corners with six equivalent Os(1)La4Br3 hexagonal pyramids, edges with three equivalent La(1)Os4Br4 hexagonal bipyramids, edges with six equivalent Os(1)La4Br3 hexagonal pyramids, and edges with six equivalent Br(1)La4Os3 hexagonal pyramids. All Os(1)-Br(1) bond lengths are 2.72 Å. Br(1) is bonded to four equivalent La(1) and three equivalent Os(1) atoms to form distorted BrLa4Os3 hexagonal pyramids that share corners with six equivalent La(1)Os4Br4 hexagonal bipyramids, corners with four equivalent Os(1)La4Br3 hexagonal pyramids, corners with six equivalent Br(1)La4Os3 hexagonal pyramids, edges with three equivalent La(1)Os4Br4 hexagonal bipyramids, edges with six equivalent Os(1)La4Br3 hexagonal pyramids, and edges with six equivalent Br(1)La4Os3 hexagonal pyramids.