data_Fe2SnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   4.98
_cell_angle_alpha   102.73
_cell_angle_beta   102.73
_cell_angle_gamma   40.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnAs
_chemical_formula_sum   'Fe2 Sn1 As1'
_cell_volume   64.49
_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  0.96  0.0  0.2  1.0
  Fe  Fe2  1  0.29  0.0  0.77  1.0
  Sn  Sn3  1  0.66  0.0  0.66  1.0
  As  As0  1  0.09  0.0  0.63  1.0

data_Fe2SnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.53
_cell_length_c   4.98
_cell_angle_alpha   102.73
_cell_angle_beta   90.0
_cell_angle_gamma   110.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SnAs
_chemical_formula_sum   'Fe2 Sn1 As1'
_cell_volume   64.49
_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  0.04  0.8  1.0
  Fe  Fe1  1  0.0  0.71  0.23  1.0
  Sn  Sn2  1  0.0  0.34  0.34  1.0
  As  As3  1  0.0  0.91  0.37  1.0

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