data_[Ca6Mn6Ni45]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.3688]
_cell_length_b [8.3688]
_cell_length_c [12.2262]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Mn2Ni15]
_chemical_formula_sum '[Ca6 Mn6 Ni45]'
_cell_volume [741.5706]
_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
[
  Ca  Ca0  6  0.0000  0.0000  0.3483  1
  Mn  Mn1  6  0.0000  0.0000  0.1036  1
  Ni  Ni2  18  0.0000  0.2923  0.0000  1
  Ni  Ni3  18  0.0037  0.5019  0.8454  1
  Ni  Ni4  9  0.0000  0.5000  0.5000  1
]