data_[Ti1Sb1As2]
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 [Pm]
_cell_length_a [4.9983]
_cell_length_b [3.7209]
_cell_length_c [18.0418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TiSbAs2]
_chemical_formula_sum '[Ti1 Sb1 As2]'
_cell_volume [335.5421]
_cell_formula_units_Z [1]
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  1  0.1560  0.0000  0.4847  1
  Sb  Sb1  1  0.6903  0.5000  0.5221  1
  As  As2  1  0.2060  0.5000  0.5809  1
  As  As3  1  0.6365  0.0000  0.4123  1
]