data_LaTeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTeBr4
_chemical_formula_sum   'La1 Te1 Br4'
_cell_volume   170.0
_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  0.6  0.6  0.6  1.0
  Te  Te5  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.49  0.49  0.3  1.0
  Br  Br1  1  0.49  0.3  0.49  1.0
  Br  Br2  1  0.3  0.49  0.49  1.0
  Br  Br3  1  0.3  0.3  0.3  1.0

data_LaTeBr4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   15.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTeBr4
_chemical_formula_sum   'La3 Te3 Br12'
_cell_volume   510.0
_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  0.4  1.0
  Te  Te1  3  0.0  0.0  0.0  1.0
  Br  Br2  9  0.13  0.07  0.57  1.0
  Br  Br3  3  0.0  0.0  0.7  1.0

La Te Br Br Br Br
La Te Br Br Br Br 0 4 o o o 0 3 o o o 0 2 o o o 0 1 + + o 0 1 + o + 0 1 o + + 1 5 - o o 1 5 o - o 1 5 o o - 1 3 - o o 1 3 o o - 1 2 - o o 1 2 o - o 1 4 o - o 1 4 o o - 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
LaTeBr4 crystallizes in the trigonal R3m space group. La(1) is bonded in a 12-coordinate geometry to three equivalent Te(1), three equivalent Br(2), and six equivalent Br(1) atoms. All La(1)-Te(1) bond lengths are 3.75 Å. All La(1)-Br(2) bond lengths are 3.63 Å. There are three shorter (2.62 Å) and three longer (3.85 Å) La(1)-Br(1) bond lengths. Te(1) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Br(1) atoms. All Br(2)-Br(1) bond lengths are 2.11 Å. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Br(2), and two equivalent Br(1) atoms. Both Br(1)-Br(1) bond lengths are 1.22 Å.