data_[Ca4Sm4Co4]
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
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8508]
_cell_length_b [6.9741]
_cell_length_c [12.4382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaSmCo]
_chemical_formula_sum '[Ca4 Sm4 Co4]'
_cell_volume [334.0378]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.2697  1
  Sm  Sm1  4  0.0000  0.2384  0.0000  1
  Co  Co2  4  0.0000  0.5000  0.4056  1
]