data_[Ho2Ti2Be2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ho  1.2300  1.7500  1.0410
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1756]
_cell_length_b [3.1756]
_cell_length_c [10.9926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [HoTiBe]
_chemical_formula_sum '[Ho2 Ti2 Be2]'
_cell_volume [110.8524]
_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
[
  Ho  Ho0  2  0.0000  0.0000  0.3296  1
  Ti  Ti1  2  0.5000  0.5000  0.1233  1
  Be  Be2  1  0.0000  0.0000  0.0000  1
  Be  Be3  1  0.5000  0.5000  0.5000  1
]