data_KMo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   5.49
_cell_length_c   7.57
_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   111.5
_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  0.0  1.0
  Mo  Mo2  1  0.34  0.93  0.79  1.0
  Mo  Mo3  1  0.34  0.57  0.79  1.0
  Br  Br0  1  0.0  0.75  0.0  1.0

data_KMo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.49
_cell_length_c   7.57
_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   111.5
_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
  Mo  Mo1  1  0.34  0.57  0.79  1.0
  Mo  Mo2  1  0.34  0.93  0.79  1.0
  Br  Br3  1  -0.0  0.75  -0.0  1.0

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