data_KSb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99
_cell_length_b   8.99
_cell_length_c   8.99
_cell_angle_alpha   28.3
_cell_angle_beta   28.3
_cell_angle_gamma   28.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSb2Br
_chemical_formula_sum   'K1 Sb2 Br1'
_cell_volume   144.13
_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  0.5  1.0
  Sb  Sb2  1  0.0  0.0  0.32  1.0
  Sb  Sb3  1  0.0  0.0  0.52  1.0
  Br  Br0  1  0.0  0.0  0.74  1.0

data_KSb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.61
_cell_length_b   4.39
_cell_length_c   8.99
_cell_angle_alpha   90.0
_cell_angle_beta   106.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSb2Br
_chemical_formula_sum   'K2 Sb4 Br2'
_cell_volume   288.26
_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  0.5  1.0
  Sb  Sb1  2  -0.0  0.0  0.48  1.0
  Sb  Sb2  2  0.0  0.0  0.68  1.0
  Br  Br3  2  0.0  0.0  0.26  1.0

K Sb Sb Br
K Sb Sb Br 0 2 o o o 0 1 o o o 0 3 o o o 1 2 o o o 2 3 o o o 