data_[Na1Ca1Tc2I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9685]
_cell_length_b [4.9685]
_cell_length_c [5.6987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NaCaTc2I]
_chemical_formula_sum '[Na1 Ca1 Tc2 I1]'
_cell_volume [140.6778]
_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
[
  Na  Na0  1  0.5000  0.5000  0.5000  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Tc  Tc2  2  0.0000  0.5000  0.0000  1
  I  I3  1  0.0000  0.0000  0.0000  1
]