data_KMgAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.66
_cell_angle_alpha   103.63
_cell_angle_beta   103.63
_cell_angle_gamma   47.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgAu2
_chemical_formula_sum   'K1 Mg1 Au2'
_cell_volume   118.61
_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  K2  1  0.85  0.0  0.31  1.0
  Mg  Mg3  1  0.21  0.0  0.41  1.0
  Au  Au0  1  1.0  0.0  0.45  1.0
  Au  Au1  1  0.21  0.0  0.49  1.0

data_KMgAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.03
_cell_length_b   5.0
_cell_length_c   6.66
_cell_angle_alpha   103.63
_cell_angle_beta   90.0
_cell_angle_gamma   113.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgAu2
_chemical_formula_sum   'K1 Mg1 Au2'
_cell_volume   118.61
_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  0.15  0.69  1.0
  Mg  Mg1  1  0.0  0.79  0.59  1.0
  Au  Au2  1  0.0  0.0  0.55  1.0
  Au  Au3  1  0.0  0.79  0.51  1.0

K Mg Au Au
K Mg Au Au 0 2 o o o 1 3 o o o 1 2 - o o 2 3 + o o 