data_[Ca6Zr3Be3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5866]
_cell_length_b [3.5866]
_cell_length_c [29.5877]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca2ZrBe]
_chemical_formula_sum '[Ca6 Zr3 Be3]'
_cell_volume [329.6104]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.0225  1
  Ca  Ca1  3  0.0000  0.0000  0.2428  1
  Zr  Zr2  3  0.0000  0.0000  0.4773  1
  Be  Be3  3  0.0000  0.0000  0.7573  1
]