data_[Ca2Fe10As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.2720]
_cell_length_b [3.8144]
_cell_length_c [9.4680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaFe5As3]
_chemical_formula_sum '[Ca2 Fe10 As6]'
_cell_volume [257.6813]
_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  0.3041  0.7500  0.7186  1.0
  Fe  Fe1  2  0.0341  0.7500  0.4202  1.0
  Fe  Fe2  2  0.1227  0.7500  0.9951  1.0
  Fe  Fe3  2  0.1844  0.2500  0.2056  1.0
  Fe  Fe4  2  0.3822  0.2500  0.9987  1.0
  Fe  Fe5  2  0.4233  0.7500  0.4188  1.0
  As  As6  2  0.0724  0.2500  0.8419  1.0
  As  As7  2  0.2444  0.2500  0.4727  1.0
  As  As8  2  0.3991  0.7500  0.1617  1.0
]