data_[Be2In1Si1]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.8218]
_cell_length_b [3.3358]
_cell_length_c [6.4244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Be2InSi]
_chemical_formula_sum '[Be2 In1 Si1]'
_cell_volume [59.4414]
_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  2  0.0760  0.0000  0.6738  1
  In  In1  1  0.5000  0.5000  0.0000  1
  Si  Si2  1  0.5000  0.5000  0.5000  1
]