data_[Zr2Ti6As4]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [3.7415]
_cell_length_b [3.7415]
_cell_length_c [14.6227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [ZrTi3As2]
_chemical_formula_sum '[Zr2 Ti6 As4]'
_cell_volume [204.7048]
_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  0.6808  1.0
  Ti  Ti1  4  0.0000  0.5000  0.4982  1.0
  Ti  Ti2  2  0.0000  0.0000  0.3233  1.0
  As  As3  2  0.0000  0.0000  0.1323  1.0
  As  As4  2  0.0000  0.0000  0.8673  1.0
]