data_SiPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   6.35
_cell_angle_alpha   94.14
_cell_angle_beta   94.14
_cell_angle_gamma   59.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiPd2Br
_chemical_formula_sum   'Si1 Pd2 Br1'
_cell_volume   82.15
_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  Si3  1  0.75  0.0  0.61  1.0
  Pd  Pd1  1  0.0  0.0  0.74  1.0
  Pd  Pd2  1  0.49  0.0  0.56  1.0
  Br  Br0  1  0.79  0.0  0.58  1.0

data_SiPd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   6.7
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   94.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiPd2Br
_chemical_formula_sum   'Si2 Pd4 Br2'
_cell_volume   164.45
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.25  0.0  0.39  1.0
  Pd  Pd1  2  0.01  0.5  0.44  1.0
  Pd  Pd2  2  0.5  0.5  0.26  1.0
  Br  Br3  2  0.21  0.0  0.42  1.0

Si Pd Pd Br