data_[Be1In2B1I1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5597]
_cell_length_b [5.5597]
_cell_length_c [3.7169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BeIn2BI]
_chemical_formula_sum '[Be1 In2 B1 I1]'
_cell_volume [114.8890]
_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
[
  Be  Be0  1  0.0000  0.0000  0.0000  1
  In  In1  2  0.0000  0.5000  0.0000  1
  B  B2  1  0.0000  0.0000  0.5000  1
  I  I3  1  0.5000  0.5000  0.5000  1
]