data_[Ca1Sm1Co4O12]
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
  Co  1.8800  1.3500  0.7683
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.2597]
_cell_length_b [5.2597]
_cell_length_c [7.5273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaSm(CoO3)4]
_chemical_formula_sum '[Ca1 Sm1 Co4 O12]'
_cell_volume [208.2356]
_cell_formula_units_Z [1]
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  1  0.5000  0.5000  0.0000  1
  Sm  Sm1  1  0.0000  0.0000  0.5000  1
  Co  Co2  4  0.0000  0.5000  0.2449  1
  O  O3  8  0.2455  0.2455  0.2569  1
  O  O4  2  0.0000  0.5000  0.0000  1
  O  O5  2  0.0000  0.5000  0.5000  1
]