data_KBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.67
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   124.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2Br
_chemical_formula_sum   'K1 Bi2 Br1'
_cell_volume   126.3
_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  0.0  1.0
  Bi  Bi0  1  0.56  0.95  0.72  1.0
  Bi  Bi1  1  0.56  0.05  0.72  1.0
  Br  Br2  1  0.12  0.0  0.0  1.0

data_KBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   6.23
_cell_length_c   6.67
_cell_angle_alpha   117.87
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBi2Br
_chemical_formula_sum   'K1 Bi2 Br1'
_cell_volume   126.3
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.72  0.05  0.61  1.0
  Bi  Bi2  1  0.72  0.95  0.51  1.0
  Br  Br3  1  -0.0  0.0  0.12  1.0

K Bi Bi Br
K Bi Bi Br 0 3 o o o 1 2 o + o 