data_[Zr2Ti8Tc2]
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 [C2/m]
_cell_length_a [9.8456]
_cell_length_b [4.5377]
_cell_length_c [5.6366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3535]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTi4Tc]
_chemical_formula_sum '[Zr2 Ti8 Tc2]'
_cell_volume [210.3465]
_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  0.5000  1
  Ti  Ti1  4  0.1496  0.5000  0.3026  1
  Ti  Ti2  4  0.2063  0.5000  0.8554  1
  Tc  Tc3  2  0.0000  0.0000  0.0000  1
]