data_KPt2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.67
_cell_length_b   11.67
_cell_length_c   11.67
_cell_angle_alpha   13.87
_cell_angle_beta   13.87
_cell_angle_gamma   13.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KPt2Br
_chemical_formula_sum   'K1 Pt2 Br1'
_cell_volume   79.54
_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  0.0  0.0  1.0
  Pt  Pt2  1  0.0  0.0  0.92  1.0
  Pt  Pt3  1  0.0  0.0  0.77  1.0
  Br  Br0  1  0.0  0.0  0.34  1.0

data_KPt2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   11.67
_cell_angle_alpha   90.0
_cell_angle_beta   98.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KPt2Br
_chemical_formula_sum   'K2 Pt4 Br2'
_cell_volume   159.08
_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  0.0  1.0
  Pt  Pt1  2  0.0  0.0  0.08  1.0
  Pt  Pt2  2  0.0  0.0  0.23  1.0
  Br  Br3  2  0.0  0.0  0.66  1.0

K Pt Pt Br
K Pt Pt Br 0 1 o o - 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 