data_[K1In4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.7066]
_cell_length_b [8.3727]
_cell_length_c [19.5912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K(InAs)4]
_chemical_formula_sum '[K1 In4 As4]'
_cell_volume [772.0341]
_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  0.6548  0.5000  0.6135  1
  In  In1  2  0.5118  0.1911  0.4304  1
  In  In2  1  0.0768  0.5000  0.4593  1
  In  In3  1  0.6112  0.0000  0.6038  1
  As  As4  2  0.1635  0.2472  0.5505  1
  As  As5  1  0.5868  0.5000  0.3791  1
  As  As6  1  0.9865  0.0000  0.4824  1
]