data_[Be4Cr2B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0328]
_cell_length_b [4.1143]
_cell_length_c [4.9156]
_cell_angle_alpha [99.2379]
_cell_angle_beta [91.5052]
_cell_angle_gamma [104.5447]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Be2CrB2]
_chemical_formula_sum '[Be4 Cr2 B4]'
_cell_volume [77.7325]
_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
[
  Be  Be0  2  0.1667  0.1193  0.1996  1.0
  Be  Be1  2  0.2643  0.5440  0.9039  1.0
  Cr  Cr2  2  0.2914  0.6858  0.4523  1.0
  B  B3  2  0.1699  0.1718  0.5917  1.0
  B  B4  2  0.4092  0.0545  0.8498  1.0
]