data_YFe2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   4.79
_cell_angle_alpha   125.13
_cell_angle_beta   125.13
_cell_angle_gamma   81.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Cl
_chemical_formula_sum   'Y1 Fe2 Cl1'
_cell_volume   70.93
_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
  Y  Y3  1  0.0  0.21  0.82  1.0
  Fe  Fe1  1  0.21  0.0  0.82  1.0
  Fe  Fe2  1  0.0  0.0  0.64  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_YFe2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.79
_cell_angle_alpha   117.44
_cell_angle_beta   117.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YFe2Cl
_chemical_formula_sum   'Y1 Fe2 Cl1'
_cell_volume   70.93
_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
  Y  Y0  1  0.61  0.82  0.61  1.0
  Fe  Fe1  1  0.64  0.64  0.64  1.0
  Fe  Fe2  1  0.82  0.61  0.61  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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