data_[Sr6Ca15Be6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9541]
_cell_length_b [3.9541]
_cell_length_c [76.0518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sr2Ca5Be2]
_chemical_formula_sum '[Sr6 Ca15 Be6]'
_cell_volume [1029.7696]
_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
[
  Sr  Sr0  3  0.0000  0.0000  0.1034  1
  Sr  Sr1  3  0.0000  0.0000  0.9118  1
  Ca  Ca2  3  0.0000  0.0000  0.0176  1
  Ca  Ca3  3  0.0000  0.0000  0.4811  1
  Ca  Ca4  3  0.0000  0.0000  0.6229  1
  Ca  Ca5  3  0.0000  0.0000  0.7258  1
  Ca  Ca6  3  0.0000  0.0000  0.8584  1
  Be  Be7  3  0.0000  0.0000  0.5504  1
  Be  Be8  3  0.0000  0.0000  0.6606  1
]