data_KSr2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   10.92
_cell_length_c   10.92
_cell_angle_alpha   22.8
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Br
_chemical_formula_sum   'K1 Sr2 Br1'
_cell_volume   192.14
_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  0.81  1.0
  Sr  Sr2  1  0.08  0.0  0.95  1.0
  Sr  Sr3  1  0.0  0.0  0.25  1.0
  Br  Br0  1  0.08  0.0  0.75  1.0

data_KSr2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.32
_cell_length_c   10.92
_cell_angle_alpha   101.4
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSr2Br
_chemical_formula_sum   'K1 Sr2 Br1'
_cell_volume   192.14
_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  0.81  0.81  1.0
  Sr  Sr1  1  0.0  0.25  0.25  1.0
  Sr  Sr2  1  0.92  0.95  0.95  1.0
  Br  Br3  1  0.92  0.75  0.75  1.0

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