data_FeSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeCl2
_chemical_formula_sum   'Fe1 Se1 Cl2'
_cell_volume   87.25
_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
  Fe  Fe2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.65  0.0  0.6  1.0
  Cl  Cl0  1  0.0  0.0  0.39  1.0
  Cl  Cl1  1  0.65  0.0  0.69  1.0

data_FeSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.51
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeCl2
_chemical_formula_sum   'Fe1 Se1 Cl2'
_cell_volume   87.25
_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
  Fe  Fe0  1  0.0  0.0  0.09  1.0
  Se  Se1  1  0.0  0.65  0.6  1.0
  Cl  Cl2  1  0.0  0.0  0.39  1.0
  Cl  Cl3  1  0.0  0.65  0.69  1.0

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