data_[Ca16La48Tc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [15.0497]
_cell_length_b [15.0497]
_cell_length_c [15.0497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [CaLa3Tc]
_chemical_formula_sum '[Ca16 La48 Tc16]'
_cell_volume [3408.6761]
_cell_formula_units_Z [16]
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  16  0.1250  0.1250  0.6250  1
  La  La1  48  0.0000  0.0000  0.1845  1
  Tc  Tc2  16  0.1250  0.1250  0.1250  1
]