data_CrSi4Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi4Br
_chemical_formula_sum   'Cr1 Si4 Br1'
_cell_volume   94.97
_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
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.52  0.52  0.72  1.0
  Si  Si3  1  0.52  0.72  0.52  1.0
  Si  Si4  1  0.72  0.52  0.52  1.0
  Si  Si5  1  0.72  0.72  0.72  1.0
  Br  Br0  1  0.43  0.43  0.43  1.0

data_CrSi4Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   12.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CrSi4Br
_chemical_formula_sum   'Cr3 Si12 Br3'
_cell_volume   284.92
_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
  Cr  Cr0  3  0.0  0.0  0.0  1.0
  Si  Si1  9  0.07  0.13  0.41  1.0
  Si  Si2  3  0.0  0.0  0.28  1.0
  Br  Br3  3  0.0  0.0  0.57  1.0

Cr Si Si Si Si Br
Cr Si Si Si Si Br 0 4 - - o 0 4 - o - 0 4 o - - 0 3 - - o 0 3 - o - 0 2 - - o 0 2 o - - 0 1 - o - 0 1 o - - 0 5 - o o 0 5 o - o 0 5 o o - 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o 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 
CrSi4Br crystallizes in the trigonal R3m space group. Cr(1) is bonded in a 12-coordinate geometry to three equivalent Si(2), six equivalent Si(1), and three equivalent Br(1) atoms. All Cr(1)-Si(2) bond lengths are 3.03 Å. All Cr(1)-Si(1) bond lengths are 2.89 Å. All Cr(1)-Br(1) bond lengths are 3.20 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to two equivalent Cr(1), one Si(2), two equivalent Si(1), and one Br(1) atom. The Si(1)-Si(2) bond length is 1.74 Å. Both Si(1)-Si(1) bond lengths are 1.01 Å. The Si(1)-Br(1) bond length is 2.05 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Si(1), and three equivalent Br(1) atoms. All Si(2)-Br(1) bond lengths are 3.01 Å. Br(1) is bonded in a 9-coordinate geometry to three equivalent Cr(1), three equivalent Si(1), and three equivalent Si(2) atoms.