data_Si2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2TeBr
_chemical_formula_sum   'Si2 Te1 Br1'
_cell_volume   93.5
_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  Si1  1  0.48  0.0  0.06  1.0
  Si  Si2  1  0.48  0.0  0.26  1.0
  Te  Te3  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Si2TeBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   7.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Si2TeBr
_chemical_formula_sum   'Si2 Te1 Br1'
_cell_volume   93.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.48  0.0  0.06  1.0
  Si  Si1  1  0.48  0.0  0.26  1.0
  Te  Te2  1  0.0  0.0  0.66  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Si Si Te Br
Si Si Te Br 0 3 o o o 0 3 + o o 0 1 o o o 2 3 o o + 