data_Rb3Mo2Cl9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   27.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Mo2Cl9
_chemical_formula_sum   'Rb3 Mo2 Cl9'
_cell_volume   1197.79
_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
  Rb  Rb0  1  0.67  0.33  0.06  1.0
  Rb  Rb1  1  0.0  0.0  0.16  1.0
  Rb  Rb2  1  0.67  0.33  0.26  1.0
  Mo  Mo3  1  0.33  0.67  0.11  1.0
  Mo  Mo4  1  0.33  0.67  0.21  1.0
  Cl  Cl5  1  0.66  0.83  0.06  1.0
  Cl  Cl6  1  0.17  0.83  0.06  1.0
  Cl  Cl7  1  0.17  0.34  0.06  1.0
  Cl  Cl8  1  0.5  0.5  0.16  1.0
  Cl  Cl9  1  0.99  0.5  0.16  1.0
  Cl  Cl10  1  0.5  0.01  0.16  1.0
  Cl  Cl11  1  0.66  0.83  0.26  1.0
  Cl  Cl12  1  0.17  0.83  0.26  1.0
  Cl  Cl13  1  0.17  0.34  0.26  1.0

Rb Rb Rb Mo Mo Cl Cl Cl Cl Cl Cl Cl Cl Cl 0 6 o - o 0 6 + o o 0 8 o o o 0 7 o o o 0 7 + o o 0 5 o o o 0 5 o - o 0 10 o o o 0 9 o o o 1 5 - - o 1 11 - - o 1 8 - - o 1 8 o o o 1 10 - o o 1 10 o o o 1 9 - o o 1 9 - - o 1 6 o - o 1 12 o - o 1 7 o o o 1 13 o o o 2 12 o - o 2 12 + o o 2 13 o o o 2 13 + o o 2 11 o o o 2 11 o - o 2 8 o o o 2 10 o o o 2 9 o o o 3 7 o o o 3 9 - o o 3 6 o o o 3 8 o o o 3 5 o o o 3 10 o + o 3 4 o o o 4 9 - o o 4 13 o o o 4 12 o o o 4 8 o o o 4 10 o + o 4 11 o o o 
data_Rb3Mo2Cl9
_symmetry_space_group_name_H-M   P-6m2
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   27.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   187
_chemical_formula_structural   Rb3Mo2Cl9
_chemical_formula_sum   'Rb3 Mo2 Cl9'
_cell_volume   1197.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  '-y, -x, -z'
  8  'x, x-y, z'
  9  '-x+y, y, -z'
  10  '-y, -x, z'
  11  'x, x-y, -z'
  12  '-x+y, 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
  Rb  Rb0  2  0.67  0.33  0.9  1.0
  Rb  Rb1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.33  0.67  0.95  1.0
  Cl  Cl3  6  0.17  0.83  0.1  1.0
  Cl  Cl4  3  0.5  0.01  0.0  1.0
