data_Fe2SnSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.5
_cell_length_c   5.83
_cell_angle_alpha   90.0
_cell_angle_beta   91.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnSe
_chemical_formula_sum   'Fe2 Sn1 Se1'
_cell_volume   75.13
_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  0.93  0.75  0.14  1.0
  Fe  Fe1  1  0.57  0.75  0.69  1.0
  Sn  Sn3  1  0.75  0.0  0.92  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Fe2SnSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.68
_cell_length_c   5.83
_cell_angle_alpha   91.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnSe
_chemical_formula_sum   'Fe2 Sn1 Se1'
_cell_volume   75.13
_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  0.25  0.07  0.86  1.0
  Fe  Fe1  1  0.25  0.43  0.31  1.0
  Sn  Sn2  1  0.0  0.25  0.08  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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