data_[Zr2Ti4Tc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [3.2552]
_cell_length_b [16.7645]
_cell_length_c [3.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr(TiTc)2]
_chemical_formula_sum '[Zr2 Ti4 Tc4]'
_cell_volume [172.8653]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.0000  1
  Ti  Ti1  4  0.0000  0.1828  0.0000  1
  Tc  Tc2  4  0.0000  0.3952  0.5000  1
]