data_SiMoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoBr
_chemical_formula_sum   'Si1 Mo1 Br1'
_cell_volume   51.23
_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
  Si  Si2  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.59  0.47  1.0
  Br  Br0  1  0.24  0.3  0.47  1.0

data_SiMoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoBr
_chemical_formula_sum   'Si1 Mo1 Br1'
_cell_volume   51.23
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.47  0.0  0.59  1.0
  Br  Br2  1  0.47  0.24  0.3  1.0

Si Mo Br
Si Mo Br 0 2 o o - 0 2 o o o 0 1 o - o 0 1 o - - 1 2 o o o 
MoSiBr crystallizes in the triclinic P1 space group. Mo(1) is bonded in a 4-coordinate geometry to two equivalent Si(1) and two equivalent Br(1) atoms. There is one shorter (2.29 Å) and one longer (2.41 Å) Mo(1)-Si(1) bond length. There is one shorter (2.10 Å) and one longer (2.96 Å) Mo(1)-Br(1) bond length. Si(1) is bonded in a 2-coordinate geometry to two equivalent Mo(1) and two equivalent Br(1) atoms. There is one shorter (1.84 Å) and one longer (1.99 Å) Si(1)-Br(1) bond length. Br(1) is bonded in a 3-coordinate geometry to two equivalent Mo(1) and two equivalent Si(1) atoms.