data_MoAs2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2Cl
_chemical_formula_sum   'Mo1 As2 Cl1'
_cell_volume   74.54
_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
  Mo  Mo3  1  0.0  0.0  0.57  1.0
  As  As0  1  0.62  0.62  0.97  1.0
  As  As1  1  0.62  0.62  0.16  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_MoAs2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoAs2Cl
_chemical_formula_sum   'Mo2 As4 Cl2'
_cell_volume   149.08
_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
  Mo  Mo0  2  0.0  0.0  0.57  1.0
  As  As1  2  0.12  0.5  0.16  1.0
  As  As2  2  0.12  0.5  0.97  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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