data_LaMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMo2Br
_chemical_formula_sum   'La1 Mo2 Br1'
_cell_volume   82.42
_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  0.18  0.18  0.18  1.0
  Mo  Mo2  1  0.45  0.45  0.45  1.0
  Mo  Mo3  1  0.73  0.73  0.73  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaMo2Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   11.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaMo2Br
_chemical_formula_sum   'La3 Mo6 Br3'
_cell_volume   247.25
_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  0.82  1.0
  Mo  Mo1  3  0.0  0.0  0.27  1.0
  Mo  Mo2  3  0.0  0.0  0.55  1.0
  Br  Br3  3  0.0  0.0  0.0  1.0

La Mo Mo Br
LaMo2Br crystallizes in the trigonal R3m space group. La(1) is bonded in a distorted single-bond geometry to four equivalent Mo(1), six equivalent Mo(2), and one Br(1) atom. There are three shorter (2.91 Å) and one longer (3.27 Å) La(1)-Mo(1) bond length. There are three shorter (3.17 Å) and three longer (3.80 Å) La(1)-Mo(2) bond lengths. The La(1)-Br(1) bond length is 2.17 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to four equivalent La(1), four equivalent Mo(2), and three equivalent Br(1) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Mo(1)-Mo(2) bond length. All Mo(1)-Br(1) bond lengths are 3.17 Å. In the second Mo site, Mo(2) is bonded in a 14-coordinate geometry to six equivalent La(1), four equivalent Mo(1), and four equivalent Br(1) atoms. There are three shorter (2.91 Å) and one longer (3.27 Å) Mo(2)-Br(1) bond length. Br(1) is bonded in a distorted single-bond geometry to one La(1), three equivalent Mo(1), and four equivalent Mo(2) atoms.