data_[Sr3Mn21O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.6841]
_cell_length_b [10.6841]
_cell_length_c [6.4926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [SrMn7O12]
_chemical_formula_sum '[Sr3 Mn21 O36]'
_cell_volume [641.8379]
_cell_formula_units_Z [3]
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
[
  Sr  Sr0  3  0.0000  0.0000  0.0000  1.0
  Mn  Mn1  9  0.0000  0.5000  0.0000  1.0
  Mn  Mn2  9  0.0000  0.5000  0.5000  1.0
  Mn  Mn3  3  0.0000  0.0000  0.5000  1.0
  O  O4  18  0.0118  0.1577  0.6714  1.0
  O  O5  18  0.0494  0.2727  0.0817  1.0
]