data_K2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2MoBr
_chemical_formula_sum   'K2 Mo1 Br1'
_cell_volume   140.07
_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  0.95  0.95  0.99  1.0
  K  K2  1  0.95  0.95  0.22  1.0
  Mo  Mo3  1  0.0  0.0  0.6  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_K2MoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   K2MoBr
_chemical_formula_sum   'K4 Mo2 Br2'
_cell_volume   280.14
_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  0.45  0.5  0.22  1.0
  K  K1  2  0.45  0.5  0.99  1.0
  Mo  Mo2  2  0.0  0.0  0.6  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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