data_KMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMo2Br
_chemical_formula_sum   'K1 Mo2 Br1'
_cell_volume   94.25
_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  0.0  0.0  0.37  1.0
  Mo  Mo2  1  0.65  0.65  0.68  1.0
  Mo  Mo3  1  0.0  0.0  0.81  1.0
  Br  Br0  1  0.65  0.65  0.18  1.0

data_KMo2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KMo2Br
_chemical_formula_sum   'K2 Mo4 Br2'
_cell_volume   188.5
_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  0.37  1.0
  Mo  Mo1  2  0.0  0.0  0.81  1.0
  Mo  Mo2  2  0.15  0.5  0.68  1.0
  Br  Br3  2  0.15  0.5  0.18  1.0

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