data_[Ba4In8As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [10.3925]
_cell_length_b [4.3640]
_cell_length_c [13.5074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ba(InAs)2]
_chemical_formula_sum '[Ba4 In8 As8]'
_cell_volume [609.5833]
_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
[
  Ba  Ba0  2  0.1857  0.5000  0.7855  1
  Ba  Ba1  1  0.0000  0.0000  0.5000  1
  Ba  Ba2  1  0.5000  0.0000  0.0000  1
  In  In3  2  0.1162  0.0000  0.0690  1
  In  In4  2  0.2015  0.5000  0.3328  1
  In  In5  2  0.3934  0.0000  0.5581  1
  In  In6  2  0.4123  0.5000  0.2223  1
  As  As7  2  0.0544  0.0000  0.2636  1
  As  As8  2  0.2332  0.5000  0.5349  1
  As  As9  2  0.2701  0.5000  0.0363  1
  As  As10  2  0.4268  0.0000  0.7609  1
]