data_[Sr2Ca14Mn16O44]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [10.8927]
_cell_length_b [10.8978]
_cell_length_c [7.6542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [SrCa7Mn8O22]
_chemical_formula_sum '[Sr2 Ca14 Mn16 O44]'
_cell_volume [908.6003]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.5000  1
  Ca  Ca1  4  0.2500  0.2500  0.0000  1
  Ca  Ca2  4  0.2500  0.2500  0.5000  1
  Ca  Ca3  2  0.0000  0.0000  0.0000  1
  Ca  Ca4  2  0.0000  0.5000  0.0000  1
  Ca  Ca5  2  0.0000  0.5000  0.5000  1
  Mn  Mn6  8  0.0000  0.2510  0.2552  1
  Mn  Mn7  8  0.2494  0.5000  0.2417  1
  O  O8  16  0.1267  0.3780  0.2717  1
  O  O9  16  0.1290  0.1249  0.2661  1
  O  O10  4  0.0000  0.2515  0.5000  1
  O  O11  4  0.0000  0.2515  0.0000  1
  O  O12  4  0.2488  0.5000  0.0000  1
]