data_[Ca6Mn8Si8]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [I-43m]
_cell_length_a [7.3598]
_cell_length_b [7.3598]
_cell_length_c [7.3598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [217]
_chemical_formula_structural [Ca3(MnSi)4]
_chemical_formula_sum '[Ca6 Mn8 Si8]'
_cell_volume [398.6542]
_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  6  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  8  0.1208  0.1208  0.1208  1.0
  Si  Si2  8  0.1931  0.8069  0.1931  1.0
]