data_KAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25
_cell_length_b   7.25
_cell_length_c   7.25
_cell_angle_alpha   36.6
_cell_angle_beta   36.6
_cell_angle_gamma   36.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KAu2Br
_chemical_formula_sum   'K1 Au2 Br1'
_cell_volume   121.46
_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  K3  1  0.0  0.0  0.21  1.0
  Au  Au0  1  0.0  0.0  0.64  1.0
  Au  Au1  1  0.0  0.0  0.52  1.0
  Br  Br2  1  0.0  0.0  0.33  1.0

data_KAu2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.89
_cell_length_b   4.55
_cell_length_c   7.25
_cell_angle_alpha   90.0
_cell_angle_beta   111.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KAu2Br
_chemical_formula_sum   'K2 Au4 Br2'
_cell_volume   242.91
_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  0.79  1.0
  Au  Au1  2  0.0  0.0  0.36  1.0
  Au  Au2  2  0.0  0.0  0.48  1.0
  Br  Br3  2  0.0  0.0  0.67  1.0

K Au Au Br
K Au Au Br 0 3 o o o 1 2 o o o 