data_KSrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.67
_cell_length_b   8.67
_cell_length_c   4.63
_cell_angle_alpha   97.72
_cell_angle_beta   97.72
_cell_angle_gamma   27.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrBr2
_chemical_formula_sum   'K1 Sr1 Br2'
_cell_volume   159.55
_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  0.47  0.0  0.49  1.0
  Sr  Sr3  1  0.92  0.0  0.78  1.0
  Br  Br0  1  0.07  0.0  0.43  1.0
  Br  Br1  1  0.85  0.0  0.17  1.0

data_KSrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.63
_cell_length_c   8.67
_cell_angle_alpha   97.72
_cell_angle_beta   103.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KSrBr2
_chemical_formula_sum   'K1 Sr1 Br2'
_cell_volume   159.55
_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  0.49  0.47  1.0
  Sr  Sr1  1  0.0  0.78  0.92  1.0
  Br  Br2  1  0.0  0.17  0.85  1.0
  Br  Br3  1  0.0  0.43  0.07  1.0

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