data_K2AuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   3.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2AuSe
_chemical_formula_sum   'K2 Au1 Se1'
_cell_volume   115.37
_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  0.14  0.83  0.56  1.0
  K  K2  1  0.14  0.17  0.56  1.0
  Au  Au0  1  0.27  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_K2AuSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.12
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2AuSe
_chemical_formula_sum   'K2 Au1 Se1'
_cell_volume   115.39
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.56  0.17  0.14  1.0
  Au  Au1  1  0.0  0.0  0.27  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

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