data_AsCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   9.43
_cell_length_c   25.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsCl3
_chemical_formula_sum   'As2 Cl6'
_cell_volume   972.5
_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
  As  As0  1  0.5  0.8  0.11  1.0
  As  As1  1  0.5  0.3  0.14  1.0
  Cl  Cl2  1  0.76  0.63  0.07  1.0
  Cl  Cl3  1  0.22  0.3  0.06  1.0
  Cl  Cl4  1  0.76  0.98  0.07  1.0
  Cl  Cl5  1  0.24  0.48  0.18  1.0
  Cl  Cl6  1  0.78  0.8  0.18  1.0
  Cl  Cl7  1  0.24  0.13  0.18  1.0

As As Cl Cl Cl Cl Cl Cl 0 2 o o o 0 4 o o o 0 6 o o o 1 7 o o o 1 3 o o o 1 5 o o o 
data_AsCl3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.09
_cell_length_b   9.43
_cell_length_c   25.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   AsCl3
_chemical_formula_sum   'As2 Cl6'
_cell_volume   972.5
_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, y+1/2, -z'
  4  'x, -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
  As  As0  2  0.5  0.75  0.99  1.0
  Cl  Cl1  4  0.24  0.07  0.06  1.0
  Cl  Cl2  2  0.22  0.25  0.94  1.0
