data_Si2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   147.39
_cell_angle_beta   129.87
_cell_angle_gamma   61.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoBr
_chemical_formula_sum   'Si2 Mo1 Br1'
_cell_volume   69.3
_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  0.55  0.0  0.69  1.0
  Si  Si3  1  0.0  0.34  0.07  1.0
  Mo  Mo1  1  0.0  0.0  0.76  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Si2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.69
_cell_length_c   5.53
_cell_angle_alpha   115.07
_cell_angle_beta   106.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2MoBr
_chemical_formula_sum   'Si2 Mo1 Br1'
_cell_volume   69.3
_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  0.69  0.14  1.0
  Si  Si1  1  0.66  0.73  0.73  1.0
  Mo  Mo2  1  0.0  0.76  0.76  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Si Si Mo Br