data_K2SiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2SiBr
_chemical_formula_sum   'K2 Si1 Br1'
_cell_volume   135.17
_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  0.09  0.87  0.9  1.0
  K  K2  1  0.09  0.13  0.9  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.18  0.0  0.0  1.0

data_K2SiBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.81
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   K2SiBr
_chemical_formula_sum   'K2 Si1 Br1'
_cell_volume   135.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.9  0.13  0.09  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.18  1.0

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