data_CrSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   149.84
_cell_angle_beta   116.87
_cell_angle_gamma   71.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSeCl2
_chemical_formula_sum   'Cr1 Se1 Cl2'
_cell_volume   107.97
_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  Cr2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.07  1.0
  Cl  Cl0  1  0.0  0.27  0.31  1.0
  Cl  Cl1  1  0.63  0.0  0.76  1.0

data_CrSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   63.13
_cell_angle_beta   74.92
_cell_angle_gamma   74.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSeCl2
_chemical_formula_sum   'Cr1 Se1 Cl2'
_cell_volume   107.97
_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  Cr0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.07  1.0
  Cl  Cl2  1  0.0  0.37  0.76  1.0
  Cl  Cl3  1  0.27  0.0  0.04  1.0

Cr Se Cl Cl