data_KAuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   6.73
_cell_length_c   27.91
_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   705.88
_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  0.5  0.14  1.0
  Au  Au0  1  0.0  0.0  0.14  1.0
  Se  Se2  1  0.5  0.14  0.09  1.0
  Se  Se3  1  0.5  0.86  0.19  1.0

K Au Se Se 0 2 - o o 0 2 o o o 0 3 - o o 0 3 o o o 0 0 + o o 0 1 o o o 0 1 o + o 1 3 - - o 1 3 o - o 1 2 - o o 1 2 o o o 
data_KAuSe2
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   6.73
_cell_length_b   3.76
_cell_length_c   27.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   KAuSe2
_chemical_formula_sum   'K1 Au1 Se2'
_cell_volume   705.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.5  0.0  0.0  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Se  Se2  2  0.14  0.5  0.95  1.0
