data_[Ti12Sb4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.8632]
_cell_length_b [4.5093]
_cell_length_c [6.5815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3SbAs]
_chemical_formula_sum '[Ti12 Sb4 As4]'
_cell_volume [409.3555]
_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
[
  Ti  Ti0  4  0.0242  0.0000  0.7252  1
  Ti  Ti1  4  0.1856  0.0000  0.4488  1
  Ti  Ti2  4  0.2345  0.5000  0.1601  1
  Sb  Sb3  4  0.1193  0.5000  0.6188  1
  As  As4  4  0.1282  0.0000  0.0746  1
]