data_YSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   7.28
_cell_angle_alpha   130.14
_cell_angle_beta   130.14
_cell_angle_gamma   40.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi2Br
_chemical_formula_sum   'Y1 Si2 Br1'
_cell_volume   104.55
_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
  Y  Y3  1  0.12  0.0  0.52  1.0
  Si  Si1  1  0.42  0.0  0.46  1.0
  Si  Si2  1  0.05  0.0  0.94  1.0
  Br  Br0  1  0.92  0.0  0.32  1.0

data_YSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.54
_cell_length_c   5.63
_cell_angle_alpha   81.37
_cell_angle_beta   70.29
_cell_angle_gamma   69.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YSi2Br
_chemical_formula_sum   'Y1 Si2 Br1'
_cell_volume   104.55
_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
  Y  Y0  1  0.0  0.6  0.52  1.0
  Si  Si1  1  0.0  0.11  0.94  1.0
  Si  Si2  1  0.0  0.97  0.46  1.0
  Br  Br3  1  0.0  0.6  0.32  1.0

Y Si Si Br
Y Si Si Br 0 3 - o o 0 1 o o o 0 2 o o o 1 3 - o o 1 2 o + o 1 2 + o o 1 2 o o - 2 3 - o + 2 3 o o + 