data_[Be4In4B8]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.6876]
_cell_length_b [3.4722]
_cell_length_c [6.9871]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BeInB2]
_chemical_formula_sum '[Be4 In4 B8]'
_cell_volume [232.2317]
_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
[
  Be  Be0  2  0.0667  0.0000  0.2683  1
  Be  Be1  2  0.4241  0.0000  0.2572  1
  In  In2  2  0.1423  0.0000  0.6472  1
  In  In3  2  0.3968  0.5000  0.8413  1
  B  B4  4  0.2431  0.2499  0.2562  1
  B  B5  2  0.1259  0.5000  0.3725  1
  B  B6  2  0.3684  0.5000  0.1677  1
]