data_FeAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   6.23
_cell_angle_alpha   99.14
_cell_angle_beta   99.14
_cell_angle_gamma   33.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAuSe2
_chemical_formula_sum   'Fe1 Au1 Se2'
_cell_volume   95.31
_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  0.81  0.0  0.27  1.0
  Au  Au0  1  0.04  0.0  0.2  1.0
  Se  Se2  1  0.74  0.0  0.7  1.0
  Se  Se3  1  0.13  0.0  0.04  1.0

data_FeAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.31
_cell_length_c   6.23
_cell_angle_alpha   99.14
_cell_angle_beta   90.0
_cell_angle_gamma   106.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAuSe2
_chemical_formula_sum   'Fe1 Au1 Se2'
_cell_volume   95.31
_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  0.19  0.73  1.0
  Au  Au1  1  0.0  0.96  0.8  1.0
  Se  Se2  1  0.0  0.26  0.3  1.0
  Se  Se3  1  0.0  0.87  0.96  1.0

Fe Au Se Se