data_FeSeCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   156.16
_cell_angle_beta   135.16
_cell_angle_gamma   51.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeCl2
_chemical_formula_sum   'Fe1 Se1 Cl2'
_cell_volume   95.94
_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  0.0  1.0
  Se  Se3  1  0.0  0.0  0.28  1.0
  Cl  Cl0  1  0.0  0.66  0.5  1.0
  Cl  Cl1  1  0.44  0.0  0.78  1.0

data_FeSeCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   5.31
_cell_length_c   6.97
_cell_angle_alpha   112.42
_cell_angle_beta   101.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeCl2
_chemical_formula_sum   'Fe1 Se1 Cl2'
_cell_volume   95.94
_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  0.0  1.0
  Se  Se1  1  0.0  0.28  0.28  1.0
  Cl  Cl2  1  0.0  0.78  0.34  1.0
  Cl  Cl3  1  0.34  0.84  0.84  1.0

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