data_FeSb2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   156.8
_cell_angle_beta   150.92
_cell_angle_gamma   37.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSb2Cl
_chemical_formula_sum   'Fe1 Sb2 Cl1'
_cell_volume   95.62
_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  Fe1  1  0.0  0.99  0.39  1.0
  Sb  Sb2  1  0.0  0.0  0.91  1.0
  Sb  Sb3  1  0.6  0.0  0.65  1.0
  Cl  Cl0  1  0.0  0.0  0.12  1.0

data_FeSb2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.99
_cell_length_c   7.94
_cell_angle_alpha   104.54
_cell_angle_beta   101.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSb2Cl
_chemical_formula_sum   'Fe1 Sb2 Cl1'
_cell_volume   95.62
_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  0.01  0.4  0.4  1.0
  Sb  Sb1  1  0.0  0.65  0.05  1.0
  Sb  Sb2  1  0.0  0.91  0.91  1.0
  Cl  Cl3  1  0.0  0.12  0.12  1.0

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