data_[Ca2Sm2Ni2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7716]
_cell_length_b [3.7716]
_cell_length_c [11.9641]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaSmNiO4]
_chemical_formula_sum '[Ca2 Sm2 Ni2 O8]'
_cell_volume [170.1914]
_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  0.0000  0.0000  0.6407  1
  Sm  Sm1  2  0.0000  0.0000  0.3610  1
  Ni  Ni2  2  0.0000  0.0000  0.0044  1
  O  O3  4  0.0000  0.5000  0.4949  1
  O  O4  2  0.0000  0.0000  0.1723  1
  O  O5  2  0.0000  0.0000  0.8317  1
]