data_CsMnH3(CO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMnH3(CO2)3
_chemical_formula_sum   'Cs2 Mn2 H6 C6 O12'
_cell_volume   425.46
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.0  0.0  0.12  1.0
  Cs  Cs1  1  0.0  0.0  0.37  1.0
  Mn  Mn2  1  0.0  0.39  0.12  1.0
  Mn  Mn3  1  0.8  0.2  0.37  1.0
  H  H4  1  0.14  0.0  0.24  1.0
  H  H5  1  0.77  0.87  0.0  1.0
  H  H6  1  0.23  0.87  0.24  1.0
  H  H7  1  0.47  0.0  0.0  1.0
  H  H8  1  0.43  0.72  0.24  1.0
  H  H9  1  0.57  0.72  0.0  1.0
  C  C10  1  0.25  0.0  0.24  1.0
  C  C11  1  0.32  0.91  0.0  1.0
  C  C12  1  0.68  0.91  0.24  1.0
  C  C13  1  0.36  0.0  0.0  1.0
  C  C14  1  0.88  0.68  0.24  1.0
  C  C15  1  0.12  0.68  0.0  1.0
  O  O16  1  0.04  0.86  0.38  1.0
  O  O17  1  0.6  0.03  0.63  1.0
  O  O18  1  0.75  0.76  0.38  1.0
  O  O19  1  0.77  0.72  0.63  1.0
  O  O20  1  0.21  0.56  0.38  1.0
  O  O21  1  0.05  0.83  0.63  1.0
  O  O22  1  0.56  0.83  0.1  1.0
  O  O23  1  0.01  0.03  0.1  1.0
  O  O24  1  0.84  0.72  0.1  1.0
  O  O25  1  0.96  0.86  0.86  1.0
  O  O26  1  0.25  0.76  0.86  1.0
  O  O27  1  0.79  0.56  0.86  1.0

data_CsMnH3(CO2)3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   8.49
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMnH3(CO2)3
_chemical_formula_sum   'Cs2 Mn2 H6 C6 O12'
_cell_volume   425.46
_cell_formula_units_Z   2
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
  Cs  Cs0  1  0.0  0.0  0.12  1.0
  Cs  Cs1  1  0.0  0.0  0.37  1.0
  Mn  Mn2  1  -0.0  0.39  0.12  1.0
  Mn  Mn3  1  0.8  0.2  0.37  1.0
  H  H4  1  0.14  0.0  0.24  1.0
  H  H5  1  0.23  0.87  0.24  1.0
  H  H6  1  0.43  0.72  0.24  1.0
  H  H7  1  0.47  0.0  0.0  1.0
  H  H8  1  0.57  0.72  -0.0  1.0
  H  H9  1  0.77  0.87  -0.0  1.0
  C  C10  1  0.12  0.68  -0.0  1.0
  C  C11  1  0.25  0.0  0.24  1.0
  C  C12  1  0.32  0.91  -0.0  1.0
  C  C13  1  0.36  0.0  0.0  1.0
  C  C14  1  0.68  0.91  0.24  1.0
  C  C15  1  0.88  0.68  0.24  1.0
  O  O16  1  0.01  0.03  0.1  1.0
  O  O17  1  0.04  0.86  0.38  1.0
  O  O18  1  0.05  0.83  0.63  1.0
  O  O19  1  0.21  0.56  0.38  1.0
  O  O20  1  0.25  0.76  0.86  1.0
  O  O21  1  0.56  0.83  0.1  1.0
  O  O22  1  0.6  0.03  0.63  1.0
  O  O23  1  0.75  0.76  0.38  1.0
  O  O24  1  0.77  0.72  0.63  1.0
  O  O25  1  0.79  0.56  0.86  1.0
  O  O26  1  0.84  0.72  0.1  1.0
  O  O27  1  0.96  0.86  0.86  1.0

Cs Cs Mn Mn H H H H H H C C C C C C O O O O O O O O O O O O
Cs Cs Mn Mn H H H H H H C C C C C C O O O O O O O O O O O O 0 23 o o o 0 25 - - - 1 16 o - o 1 3 - o o 1 18 - - o 2 3 - o o 2 15 o o o 2 23 o o o 2 20 o o o 3 17 o o o 3 12 o - o 4 10 o o o 5 9 o o o 5 25 o o - 6 10 o + o 7 11 o - o 7 13 o o o 7 17 o o - 8 22 o o o 8 12 o o o 8 20 o o o 9 22 o o o 11 13 o + o 11 15 o o o 11 17 o + - 11 26 o o - 12 22 o o o 12 17 o + o 12 18 o o o 13 17 o o - 14 24 o o o 14 18 o o o 15 26 o o - 15 27 - o - 16 18 - o o 16 21 o o o 17 26 o - o 17 21 o - o 17 18 o - o 17 19 o - o 18 19 o o o 19 21 + o o 19 25 o o o 19 27 o o o 21 25 - o o 23 25 - - - 24 25 o o - 24 27 o o - 25 27 o o o 