data_FeAu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   3.51
_cell_angle_alpha   107.66
_cell_angle_beta   107.66
_cell_angle_gamma   124.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2Se
_chemical_formula_sum   'Fe1 Au2 Se1'
_cell_volume   74.7
_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
  Au  Au0  1  0.23  0.56  0.34  1.0
  Au  Au1  1  0.23  0.44  0.34  1.0
  Se  Se3  1  0.72  0.0  0.0  1.0

data_FeAu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.15
_cell_length_c   5.8
_cell_angle_alpha   110.9
_cell_angle_beta   107.51
_cell_angle_gamma   90.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2Se
_chemical_formula_sum   'Fe1 Au2 Se1'
_cell_volume   74.7
_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
  Au  Au1  1  0.1  0.77  0.21  1.0
  Au  Au2  1  0.23  0.77  0.34  1.0
  Se  Se3  1  0.0  0.28  0.28  1.0

Fe Au Au Se
Fe Au Au Se 0 2 o o o 0 3 - o o 1 2 o o o 