data_YCBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.97
_cell_length_c   26.64
_cell_angle_alpha   86.1
_cell_angle_beta   85.79
_cell_angle_gamma   61.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCBr
_chemical_formula_sum   'Y2 C2 Br2'
_cell_volume   350.02
_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  Y4  1  0.48  0.11  0.93  1.0
  Y  Y5  1  0.77  0.64  0.82  1.0
  C  C2  1  0.2  0.72  0.89  1.0
  C  C3  1  0.05  0.04  0.86  1.0
  Br  Br0  1  0.79  0.41  0.0  1.0
  Br  Br1  1  0.46  0.34  0.75  1.0

Y Y C C Br Br 0 3 o o o 0 3 + o o 0 2 o - o 0 2 + - o 0 2 o o o 0 4 o - + 0 4 - o + 0 4 o o + 1 5 o o o 1 5 + o o 1 5 o + o 1 3 + o o 1 3 o + o 1 3 + + o 1 2 o o o 1 2 + o o 2 3 o + o 
data_YCBr
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.97
_cell_length_b   3.78
_cell_length_c   26.66
_cell_angle_alpha   90.0
_cell_angle_beta   95.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   YCBr
_chemical_formula_sum   'Y4 C4 Br4'
_cell_volume   700.04
_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  0.14  0.0  0.56  1.0
  C  C1  4  0.07  0.5  0.49  1.0
  Br  Br2  4  0.17  0.0  0.37  1.0

Y Y C C Br Br