data_KAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.44
_cell_angle_alpha   93.9
_cell_angle_beta   93.9
_cell_angle_gamma   35.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuSe2
_chemical_formula_sum   'K1 Au1 Se2'
_cell_volume   127.03
_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
  K  K1  1  0.44  0.0  0.08  1.0
  Au  Au0  1  0.05  0.0  0.37  1.0
  Se  Se2  1  0.63  0.0  0.25  1.0
  Se  Se3  1  0.43  0.0  0.44  1.0

data_KAuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   5.44
_cell_length_c   6.35
_cell_angle_alpha   93.9
_cell_angle_beta   107.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuSe2
_chemical_formula_sum   'K1 Au1 Se2'
_cell_volume   127.03
_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
  K  K0  1  0.0  0.08  0.44  1.0
  Au  Au1  1  0.0  0.37  0.05  1.0
  Se  Se2  1  0.0  0.25  0.63  1.0
  Se  Se3  1  0.0  0.44  0.43  1.0

K Au Se Se
K Au Se Se 0 2 o o o 0 3 o o o 1 2 - o o 1 3 o o o 2 3 o o o 