data_Ca3Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.05
_cell_length_b   10.05
_cell_length_c   10.05
_cell_angle_alpha   158.28
_cell_angle_beta   158.28
_cell_angle_gamma   30.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mn2O7
_chemical_formula_sum   'Ca3 Mn2 O7'
_cell_volume   138.81
_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
  Ca  Ca0  1  0.0  0.0  0.68  1.0
  Ca  Ca1  1  0.0  0.0  0.24  1.0
  Ca  Ca2  1  0.0  0.0  0.12  1.0
  Mn  Mn3  1  0.0  0.0  0.43  1.0
  Mn  Mn4  1  0.0  0.0  0.94  1.0
  O  O5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.0  0.53  1.0
  O  O7  1  0.0  0.0  0.84  1.0
  O  O8  1  0.0  0.89  0.79  1.0
  O  O9  1  0.89  0.0  0.79  1.0
  O  O10  1  0.89  0.0  0.89  1.0
  O  O11  1  0.0  0.89  0.89  1.0

data_Ca3Mn2O7
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   10.05
_cell_angle_alpha   90.0
_cell_angle_beta   105.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca3Mn2O7
_chemical_formula_sum   'Ca6 Mn4 O14'
_cell_volume   277.61
_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
  Ca  Ca0  2  0.0  0.0  0.32  1.0
  Ca  Ca1  2  0.0  0.0  0.76  1.0
  Ca  Ca2  2  0.0  0.0  0.88  1.0
  Mn  Mn3  2  0.0  0.0  0.06  1.0
  Mn  Mn4  2  0.0  0.0  0.57  1.0
  O  O5  4  0.45  0.45  0.1  1.0
  O  O6  4  0.45  0.45  1.0  1.0
  O  O7  2  0.0  0.0  0.0  1.0
  O  O8  2  0.0  0.0  0.16  1.0
  O  O9  2  0.0  0.0  0.47  1.0

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