data_[Ca10Fe10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9514]
_cell_length_b [3.7744]
_cell_length_c [20.5508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6434]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaFe]
_chemical_formula_sum '[Ca10 Fe10]'
_cell_volume [460.1154]
_cell_formula_units_Z [10]
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  0.0517  0.2500  0.1717  1
  Ca  Ca1  2  0.1514  0.7500  0.6271  1
  Ca  Ca2  2  0.2621  0.7500  0.0263  1
  Ca  Ca3  2  0.3510  0.7500  0.4272  1
  Ca  Ca4  2  0.4344  0.2500  0.7720  1
  Fe  Fe5  2  0.0972  0.7500  0.2887  1
  Fe  Fe6  2  0.1028  0.2500  0.5113  1
  Fe  Fe7  2  0.2527  0.2500  0.9096  1
  Fe  Fe8  2  0.3037  0.2500  0.3097  1
  Fe  Fe9  2  0.4478  0.7500  0.8888  1
]