data_[K1Sc1Ti1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0239]
_cell_length_b [5.0239]
_cell_length_c [4.9727]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [KScTiAs2]
_chemical_formula_sum '[K1 Sc1 Ti1 As2]'
_cell_volume [125.5069]
_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
[
  K  K0  1  0.0000  0.0000  0.5000  1
  Sc  Sc1  1  0.5000  0.5000  0.5000  1
  Ti  Ti2  1  0.0000  0.0000  0.0000  1
  As  As3  2  0.0000  0.5000  0.0000  1
]