data_[Li3Ca3Be3I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.1935]
_cell_length_b [4.1935]
_cell_length_c [21.2352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [LiCaBeI]
_chemical_formula_sum '[Li3 Ca3 Be3 I3]'
_cell_volume [323.4021]
_cell_formula_units_Z [3]
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
[
  Li  Li0  3  0.0000  0.0000  0.3400  1
  Ca  Ca1  3  0.0000  0.0000  0.1386  1
  Be  Be2  3  0.0000  0.0000  0.7281  1
  I  I3  3  0.0000  0.0000  0.9087  1
]