data_[Zr3Ti3As6]
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 [R3m]
_cell_length_a [3.7213]
_cell_length_b [3.7213]
_cell_length_c [19.2890]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrTiAs2]
_chemical_formula_sum '[Zr3 Ti3 As6]'
_cell_volume [231.3251]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.3287  1.0
  Ti  Ti1  3  0.0000  0.0000  0.5057  1.0
  As  As2  3  0.0000  0.0000  0.7539  1.0
  As  As3  3  0.0000  0.0000  0.9117  1.0
]