data_KAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   11.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuSe2
_chemical_formula_sum   'K1 Au1 Se2'
_cell_volume   98.99
_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  0.0  0.0  0.88  1.0
  Au  Au0  1  0.44  0.44  0.19  1.0
  Se  Se2  1  0.44  0.44  0.42  1.0
  Se  Se3  1  0.0  0.0  0.49  1.0

data_KAuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   11.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KAuSe2
_chemical_formula_sum   'K2 Au2 Se4'
_cell_volume   197.98
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.88  1.0
  Au  Au1  2  0.44  0.0  0.19  1.0
  Se  Se2  2  0.0  0.0  0.49  1.0
  Se  Se3  2  0.44  0.0  0.42  1.0

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