data_SrAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAuSe2
_chemical_formula_sum   'Sr1 Au1 Se2'
_cell_volume   100.87
_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
  Sr  Sr3  1  0.0  0.0  0.61  1.0
  Au  Au0  1  0.74  0.0  0.82  1.0
  Se  Se1  1  0.0  0.0  0.63  1.0
  Se  Se2  1  0.74  0.0  0.4  1.0

data_SrAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAuSe2
_chemical_formula_sum   'Sr1 Au1 Se2'
_cell_volume   100.87
_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
  Sr  Sr0  1  0.0  0.0  0.61  1.0
  Au  Au1  1  0.74  0.0  0.82  1.0
  Se  Se2  1  0.0  0.0  0.63  1.0
  Se  Se3  1  0.74  0.0  0.4  1.0

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