data_YBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   23.32
_cell_angle_alpha   94.34
_cell_angle_beta   94.34
_cell_angle_gamma   119.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YBr3
_chemical_formula_sum   'Y2 Br6'
_cell_volume   1003.81
_cell_formula_units_Z   2
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  Y6  1  0.24  0.9  0.07  1.0
  Y  Y7  1  0.9  0.24  0.07  1.0
  Br  Br0  1  0.96  0.61  0.14  1.0
  Br  Br1  1  0.89  0.89  0.0  1.0
  Br  Br2  1  0.25  0.25  0.14  1.0
  Br  Br3  1  0.54  0.18  0.0  1.0
  Br  Br4  1  0.61  0.96  0.14  1.0
  Br  Br5  1  0.18  0.54  0.0  1.0

Y Y Br Br Br Br Br Br 0 3 - o o 0 2 - o o 0 4 o + o 0 7 o o o 0 5 o + o 0 6 o o o 1 5 o o o 1 6 o - o 1 2 o o o 1 3 o - o 1 7 + o o 1 4 + o o 
data_YBr3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.09
_cell_length_b   12.28
_cell_length_c   23.32
_cell_angle_alpha   90.0
_cell_angle_beta   98.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   YBr3
_chemical_formula_sum   'Y4 Br12'
_cell_volume   2007.62
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Y  Y0  4  0.0  0.17  0.0  1.0
  Br  Br1  8  0.21  0.32  0.07  1.0
  Br  Br2  4  0.18  0.0  0.07  1.0

Y Y Br Br Br Br Br Br