data_[Zr2Tc12As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tc  1.9000  1.3500  0.7417
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [7.1153]
_cell_length_b [7.1153]
_cell_length_c [9.3093]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Zr(Tc2As)3]
_chemical_formula_sum '[Zr2 Tc12 As6]'
_cell_volume [471.3091]
_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
  Tc  Tc1  8  0.0000  0.3382  0.0000  1
  Tc  Tc2  4  0.0000  0.0000  0.2518  1
  As  As3  4  0.0000  0.5000  0.2500  1
  As  As4  2  0.0000  0.0000  0.5000  1
]