data_[Ca4Mn16O32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P2_1/c]
_cell_length_a [9.1446]
_cell_length_b [6.0700]
_cell_length_c [13.6142]
_cell_angle_alpha [90.0000]
_cell_angle_beta [131.6041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaMn4O8]
_chemical_formula_sum '[Ca4 Mn16 O32]'
_cell_volume [565.0660]
_cell_formula_units_Z [4]
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  4  0.4204  0.1332  0.6654  1
  Mn  Mn1  4  0.0271  0.1280  0.6048  1
  Mn  Mn2  4  0.0365  0.6288  0.6075  1
  Mn  Mn3  4  0.3157  0.6251  0.4094  1
  Mn  Mn4  4  0.3167  0.1196  0.4009  1
  O  O5  4  0.0918  0.6267  0.3877  1
  O  O6  4  0.0926  0.1135  0.3820  1
  O  O7  4  0.1556  0.1446  0.0822  1
  O  O8  4  0.1634  0.6073  0.0906  1
  O  O9  4  0.2483  0.1393  0.7865  1
  O  O10  4  0.2547  0.6213  0.7892  1
  O  O11  4  0.4242  0.6057  0.0392  1
  O  O12  4  0.4253  0.1406  0.0334  1
]