data_AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   3.69
_cell_length_c   25.31
_cell_angle_alpha   90.0
_cell_angle_beta   94.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AuSe
_chemical_formula_sum   'Au2 Se2'
_cell_volume   564.48
_cell_formula_units_Z   2
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
  Au  Au0  1  0.39  0.0  0.18  1.0
  Au  Au1  1  0.89  0.5  0.18  1.0
  Se  Se2  1  0.2  0.5  0.13  1.0
  Se  Se3  1  0.58  0.5  0.24  1.0

Au Au Se Se 0 2 o - o 0 2 o o o 0 3 o - o 0 3 o o o 1 3 o o o 1 2 + o o 
data_AuSe
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   6.07
_cell_length_b   3.69
_cell_length_c   25.31
_cell_angle_alpha   90.0
_cell_angle_beta   94.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   AuSe
_chemical_formula_sum   'Au2 Se2'
_cell_volume   564.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Au  Au0  1  0.0  0.0  0.0  1.0
  Au  Au1  1  0.5  0.5  0.0  1.0
  Se  Se2  2  0.19  0.5  0.05  1.0

Au Au Se Se