data_CrAsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAsCl2
_chemical_formula_sum   'Cr1 As1 Cl2'
_cell_volume   105.6
_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
  Cr  Cr3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.64  1.0
  Cl  Cl1  1  0.63  0.0  0.61  1.0
  Cl  Cl2  1  0.63  0.0  0.66  1.0

data_CrAsCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.31
_cell_length_b   5.67
_cell_length_c   11.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrAsCl2
_chemical_formula_sum   'Cr2 As2 Cl4'
_cell_volume   211.23
_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+1/2, y+1/2, z'
  4  '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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  As  As1  2  0.0  0.0  0.36  1.0
  Cl  Cl2  2  0.37  0.0  0.34  1.0
  Cl  Cl3  2  0.37  0.0  0.39  1.0

Cr As Cl Cl
Cr As Cl Cl 0 0 + + o 0 0 o + o 0 0 + o o 1 2 - o o 1 3 - o o 2 3 o o o 