data_[Zr6Ti8As8]
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 [Immm]
_cell_length_a [3.6077]
_cell_length_b [7.7288]
_cell_length_c [14.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr3(TiAs)4]
_chemical_formula_sum '[Zr6 Ti8 As8]'
_cell_volume [396.8158]
_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  4  0.0000  0.0000  0.1102  1.0
  Zr  Zr1  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti2  8  0.0000  0.1925  0.3276  1.0
  As  As3  4  0.0000  0.2936  0.5000  1.0
  As  As4  4  0.0000  0.5000  0.2417  1.0
]