data_[Ba1Y1Tc2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.2827]
_cell_length_b [4.0301]
_cell_length_c [8.3504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaYTc2]
_chemical_formula_sum '[Ba1 Y1 Tc2]'
_cell_volume [109.8713]
_cell_formula_units_Z [1]
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  1  0.6192  0.5000  0.8136  1
  Y  Y1  1  0.8862  0.0000  0.4004  1
  Tc  Tc2  1  0.0809  0.0000  0.0943  1
  Tc  Tc3  1  0.4137  0.5000  0.1918  1
]