data_Ca3Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.1
_cell_length_b   10.1
_cell_length_c   5.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   30.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mn2O7
_chemical_formula_sum   'Ca6 Mn4 O14'
_cell_volume   279.12
_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
  Ca  Ca0  1  0.74  0.64  0.8  1.0
  Ca  Ca1  1  0.74  0.36  0.11  1.0
  Ca  Ca2  1  0.39  0.64  0.24  1.0
  Ca  Ca3  1  0.1  0.36  0.55  1.0
  Ca  Ca4  1  0.1  0.64  0.24  1.0
  Ca  Ca5  1  0.39  0.36  0.55  1.0
  Mn  Mn6  1  0.83  0.33  0.03  1.0
  Mn  Mn7  1  0.66  0.67  0.34  1.0
  Mn  Mn8  1  0.83  0.67  0.34  1.0
  Mn  Mn9  1  0.66  0.33  0.03  1.0
  O  O10  1  0.56  0.61  0.97  1.0
  O  O11  1  0.92  0.39  0.29  1.0
  O  O12  1  0.56  0.39  0.29  1.0
  O  O13  1  0.92  0.61  0.97  1.0
  O  O14  1  0.92  0.22  0.21  1.0
  O  O15  1  0.57  0.78  0.9  1.0
  O  O16  1  0.92  0.78  0.9  1.0
  O  O17  1  0.57  0.22  0.21  1.0
  O  O18  1  0.63  0.22  0.15  1.0
  O  O19  1  0.86  0.78  0.46  1.0
  O  O20  1  0.74  0.95  0.11  1.0
  O  O21  1  0.74  0.05  0.43  1.0
  O  O22  1  0.86  0.22  0.15  1.0
  O  O23  1  0.63  0.78  0.46  1.0

data_Ca3Mn2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.37
_cell_length_c   10.1
_cell_angle_alpha   90.0
_cell_angle_beta   105.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mn2O7
_chemical_formula_sum   'Ca6 Mn4 O14'
_cell_volume   279.12
_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
  Ca  Ca0  1  0.36  0.55  0.46  1.0
  Ca  Ca1  1  0.36  0.55  0.75  1.0
  Ca  Ca2  1  0.36  0.11  0.11  1.0
  Ca  Ca3  1  0.64  0.8  0.38  1.0
  Ca  Ca4  1  0.64  0.24  0.02  1.0
  Ca  Ca5  1  0.64  0.24  0.74  1.0
  Mn  Mn6  1  0.33  0.03  0.16  1.0
  Mn  Mn7  1  0.33  0.03  0.99  1.0
  Mn  Mn8  1  0.67  0.34  0.32  1.0
  Mn  Mn9  1  0.67  0.34  0.5  1.0
  O  O10  1  0.05  0.43  0.79  1.0
  O  O11  1  0.22  0.21  0.13  1.0
  O  O12  1  0.22  0.21  0.78  1.0
  O  O13  1  0.22  0.15  0.08  1.0
  O  O14  1  0.22  0.15  0.85  1.0
  O  O15  1  0.39  0.29  0.31  1.0
  O  O16  1  0.39  0.29  0.95  1.0
  O  O17  1  0.61  0.97  0.18  1.0
  O  O18  1  0.61  0.97  0.54  1.0
  O  O19  1  0.78  0.46  0.41  1.0
  O  O20  1  0.78  0.46  0.63  1.0
  O  O21  1  0.78  0.9  0.35  1.0
  O  O22  1  0.78  0.9  0.7  1.0
  O  O23  1  0.95  0.11  0.69  1.0

Ca Ca Ca Ca Ca Ca Mn Mn Mn Mn O O O O O O O O O O O O O O