data_KSrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrBr2
_chemical_formula_sum   'K1 Sr1 Br2'
_cell_volume   172.35
_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  K2  1  0.0  0.0  0.42  1.0
  Sr  Sr3  1  0.24  0.24  0.82  1.0
  Br  Br0  1  0.0  0.0  0.04  1.0
  Br  Br1  1  0.24  0.24  0.24  1.0

data_KSrBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   8.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KSrBr2
_chemical_formula_sum   'K2 Sr2 Br4'
_cell_volume   344.69
_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  0.42  1.0
  Sr  Sr1  2  0.24  0.0  0.82  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.24  0.0  0.24  1.0

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