data_CrSe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   150.12
_cell_angle_beta   150.12
_cell_angle_gamma   42.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSe2Cl
_chemical_formula_sum   'Cr1 Se2 Cl1'
_cell_volume   92.83
_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  Cr1  1  0.0  0.0  0.71  1.0
  Se  Se2  1  0.0  0.86  0.36  1.0
  Se  Se3  1  0.86  0.0  0.36  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_CrSe2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   111.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrSe2Cl
_chemical_formula_sum   'Cr2 Se4 Cl2'
_cell_volume   185.66
_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  0.29  1.0
  Se  Se1  4  0.43  0.57  0.5  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

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