data_YCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.86
_cell_length_b   11.87
_cell_length_c   26.5
_cell_angle_alpha   90.0
_cell_angle_beta   109.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCl3
_chemical_formula_sum   'Y4 Cl12'
_cell_volume   2035.25
_cell_formula_units_Z   4
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  0.04  0.96  0.18  1.0
  Y  Y1  1  0.04  0.63  0.18  1.0
  Y  Y2  1  0.54  0.46  0.18  1.0
  Y  Y3  1  0.54  0.13  0.18  1.0
  Cl  Cl4  1  0.29  0.47  0.24  1.0
  Cl  Cl5  1  0.29  0.11  0.24  1.0
  Cl  Cl6  1  0.25  0.79  0.24  1.0
  Cl  Cl7  1  0.79  0.97  0.24  1.0
  Cl  Cl8  1  0.79  0.61  0.24  1.0
  Cl  Cl9  1  0.75  0.29  0.24  1.0
  Cl  Cl10  1  0.32  0.29  0.12  1.0
  Cl  Cl11  1  0.28  0.97  0.12  1.0
  Cl  Cl12  1  0.28  0.61  0.12  1.0
  Cl  Cl13  1  0.82  0.79  0.12  1.0
  Cl  Cl14  1  0.78  0.47  0.12  1.0
  Cl  Cl15  1  0.78  0.11  0.12  1.0

Cl Cl Cl Cl Cl Cl Y Y 0 7 o o o 0 6 o o o 1 6 + o o 1 7 o - o 2 7 o o o 2 6 o + o 3 7 o - o 3 6 o o o 4 6 + + o 4 7 o o o 5 7 o o o 5 6 o o o 
data_YCl3
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.86
_cell_length_b   11.87
_cell_length_c   25.08
_cell_angle_alpha   90.0
_cell_angle_beta   94.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   YCl3
_chemical_formula_sum   'Y4 Cl12'
_cell_volume   2035.25
_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
  Cl  Cl1  8  0.2  0.32  0.06  1.0
  Cl  Cl2  4  0.16  0.0  0.06  1.0
