data_[Ba6Zr3Tc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.4520]
_cell_length_b [4.4520]
_cell_length_c [27.8568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2ZrTc]
_chemical_formula_sum '[Ba6 Zr3 Tc3]'
_cell_volume [478.1678]
_cell_formula_units_Z [3]
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
[
  Ba  Ba0  3  0.0000  0.0000  0.7843  1
  Ba  Ba1  3  0.0000  0.0000  0.9659  1
  Zr  Zr2  3  0.0000  0.0000  0.2084  1
  Tc  Tc3  3  0.0000  0.0000  0.5420  1
]