data_AlAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   6.6
_cell_angle_alpha   147.92
_cell_angle_beta   142.69
_cell_angle_gamma   50.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAuSe2
_chemical_formula_sum   'Al1 Au1 Se2'
_cell_volume   91.93
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.98  1.0
  Se  Se2  1  0.82  0.0  0.78  1.0
  Se  Se3  1  0.0  0.11  0.19  1.0

data_AlAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   4.22
_cell_length_c   6.6
_cell_angle_alpha   108.66
_cell_angle_beta   106.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlAuSe2
_chemical_formula_sum   'Al1 Au1 Se2'
_cell_volume   91.93
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.02  0.02  0.02  1.0
  Se  Se2  1  0.04  0.22  0.04  1.0
  Se  Se3  1  0.81  0.92  0.92  1.0

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