data_[Ba6In2As6]
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 [Amm2]
_cell_length_a [20.8558]
_cell_length_b [4.6274]
_cell_length_c [13.9792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ba3InAs3]
_chemical_formula_sum '[Ba6 In2 As6]'
_cell_volume [1349.1086]
_cell_formula_units_Z [2]
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  4  0.3596  0.0000  0.3797  1
  Ba  Ba1  2  0.5000  0.0000  0.1385  1
  In  In2  2  0.5000  0.0000  0.8463  1
  As  As3  4  0.3935  0.0000  0.7374  1
  As  As4  2  0.5000  0.0000  0.4621  1
]