data_[Ca2Al4Tc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.8429]
_cell_length_b [2.8840]
_cell_length_c [6.0298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7074]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAl2Tc]
_chemical_formula_sum '[Ca2 Al4 Tc2]'
_cell_volume [152.7253]
_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  0.5000  0.0000  1
  Al  Al1  4  0.2357  0.5000  0.6867  1
  Tc  Tc2  2  0.0000  0.0000  0.5000  1
]