data_[In12As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmna]
_cell_length_a [8.1586]
_cell_length_b [21.5424]
_cell_length_c [6.7288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [53]
_chemical_formula_structural [In3As]
_chemical_formula_sum '[In12 As4]'
_cell_volume [1182.6261]
_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
[
  In  In0  4  0.0000  0.3480  0.9045  1
  In  In1  4  0.2500  0.4054  0.2500  1
  In  In2  2  0.0000  0.5000  0.0000  1
  In  In3  2  0.0000  0.5000  0.5000  1
  As  As4  4  0.2500  0.4395  0.7500  1
]