data_Fe2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   135.81
_cell_angle_beta   135.81
_cell_angle_gamma   64.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AuSe
_chemical_formula_sum   'Fe2 Au1 Se1'
_cell_volume   62.55
_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  0.0  0.0  1.0
  Fe  Fe2  1  0.91  0.0  0.15  1.0
  Au  Au0  1  0.0  0.91  0.15  1.0
  Se  Se3  1  0.0  0.0  0.3  1.0

data_Fe2AuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.07
_cell_angle_alpha   112.09
_cell_angle_beta   112.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2AuSe
_chemical_formula_sum   'Fe2 Au1 Se1'
_cell_volume   62.55
_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
  Fe  Fe1  1  0.85  0.0  0.76  1.0
  Au  Au2  1  0.76  0.91  0.76  1.0
  Se  Se3  1  0.7  0.0  0.7  1.0

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