data_[Hf2In1As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.9408]
_cell_length_b [5.0506]
_cell_length_c [20.0501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [94.2966]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf2InAs3]
_chemical_formula_sum '[Hf2 In1 As3]'
_cell_volume [397.9497]
_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
[
  Hf  Hf0  1  0.2811  0.1370  0.5236  1
  Hf  Hf1  1  0.7717  0.6159  0.4861  1
  In  In2  1  0.2806  0.5265  0.3652  1
  As  As3  1  0.2694  0.6567  0.5771  1
  As  As4  1  0.7802  0.1097  0.4308  1
  As  As5  1  0.8642  0.2982  0.6171  1
]