data_[Ca10Mn8O18]
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 [Cm]
_cell_length_a [17.1316]
_cell_length_b [3.3250]
_cell_length_c [9.8967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8300]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5Mn4O9]
_chemical_formula_sum '[Ca10 Mn8 O18]'
_cell_volume [462.7429]
_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  2  0.1631  0.5000  0.0025  1.0
  Ca  Ca1  2  0.1697  0.5000  0.6685  1.0
  Ca  Ca2  2  0.3296  0.0000  0.3343  1.0
  Ca  Ca3  2  0.4965  0.5000  0.6690  1.0
  Ca  Ca4  2  0.4989  0.5000  0.3257  1.0
  Mn  Mn5  2  0.1658  0.5000  0.3347  1.0
  Mn  Mn6  2  0.3318  0.0000  0.9989  1.0
  Mn  Mn7  2  0.3326  0.0000  0.6698  1.0
  Mn  Mn8  2  0.4954  0.5000  0.9996  1.0
  O  O9  2  0.1617  0.0000  0.1725  1.0
  O  O10  2  0.1680  0.0000  0.8372  1.0
  O  O11  2  0.1696  0.0000  0.4966  1.0
  O  O12  2  0.3283  0.5000  0.5050  1.0
  O  O13  2  0.3310  0.5000  0.1600  1.0
  O  O14  2  0.3357  0.5000  0.8387  1.0
  O  O15  2  0.4936  0.0000  0.8353  1.0
  O  O16  2  0.4967  0.0000  0.1565  1.0
  O  O17  2  0.4980  0.0000  0.4993  1.0
]