data_[Zr4Ti4As4]
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 [Imm2]
_cell_length_a [3.7652]
_cell_length_b [3.8993]
_cell_length_c [14.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZrTiAs]
_chemical_formula_sum '[Zr4 Ti4 As4]'
_cell_volume [217.2889]
_cell_formula_units_Z [4]
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  0.6376  1
  Zr  Zr1  2  0.0000  0.5000  0.9555  1
  Ti  Ti2  2  0.0000  0.0000  0.1377  1
  Ti  Ti3  2  0.0000  0.5000  0.3131  1
  As  As4  2  0.0000  0.5000  0.4982  1
  As  As5  2  0.0000  0.5000  0.7729  1
]