data_MoSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2Cl
_chemical_formula_sum   'Mo1 Se2 Cl1'
_cell_volume   86.17
_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  Mo1  1  0.0  0.0  0.63  1.0
  Se  Se2  1  0.53  0.53  0.21  1.0
  Se  Se3  1  0.53  0.53  0.05  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_MoSe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   9.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoSe2Cl
_chemical_formula_sum   'Mo2 Se4 Cl2'
_cell_volume   172.34
_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  0.63  1.0
  Se  Se1  2  0.03  0.5  0.05  1.0
  Se  Se2  2  0.03  0.5  0.21  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Mo Se Se Cl
Mo Se Se Cl 0 0 + o o 0 0 o + o 0 3 o o + 1 2 o o o 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 