data_KAuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   7.9
_cell_length_c   26.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAuSe
_chemical_formula_sum   'K2 Au2 Se2'
_cell_volume   1352.01
_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
  K  K0  1  0.25  0.85  0.12  1.0
  K  K1  1  0.75  0.15  0.12  1.0
  Au  Au2  1  0.0  0.5  0.12  1.0
  Au  Au3  1  0.5  0.5  0.12  1.0
  Se  Se4  1  0.25  0.26  0.12  1.0
  Se  Se5  1  0.75  0.74  0.12  1.0

K K Au Au Se Se 0 2 o o o 0 5 - o o 0 5 o o o 0 3 o o o 0 4 o + o 1 4 o o o 1 4 + o o 1 3 o o o 1 5 o - o 1 2 + o o 2 5 - o o 2 4 o o o 3 4 o o o 3 5 o o o 
data_KAuSe
_symmetry_space_group_name_H-M   Pmma
_cell_length_a   6.44
_cell_length_b   26.6
_cell_length_c   7.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   51
_chemical_formula_structural   KAuSe
_chemical_formula_sum   'K2 Au2 Se2'
_cell_volume   1352.01
_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, z'
  4  'x+1/2, y, -z'
  5  'x+1/2, -y, -z'
  6  '-x+1/2, y, z'
  7  '-x, y, -z'
  8  '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  0.25  0.5  0.85  1.0
  Au  Au1  2  0.0  0.5  0.5  1.0
  Se  Se2  2  0.25  0.5  0.26  1.0
