data_KGeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   7.56
_cell_angle_alpha   95.95
_cell_angle_beta   95.95
_cell_angle_gamma   47.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGeBr2
_chemical_formula_sum   'K1 Ge1 Br2'
_cell_volume   126.45
_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
  Ge  Ge2  1  0.95  0.0  0.76  1.0
  Br  Br0  1  0.8  0.0  0.51  1.0
  Br  Br1  1  0.11  0.0  0.01  1.0

data_KGeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   4.78
_cell_length_c   7.56
_cell_angle_alpha   95.95
_cell_angle_beta   90.0
_cell_angle_gamma   113.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KGeBr2
_chemical_formula_sum   'K1 Ge1 Br2'
_cell_volume   126.45
_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
  Ge  Ge1  1  0.0  0.05  0.24  1.0
  Br  Br2  1  0.0  0.2  0.49  1.0
  Br  Br3  1  0.0  0.89  0.99  1.0

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