data_[Mg2Ta2Be4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ta  1.5000  1.4500  0.8200
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5794]
_cell_length_b [2.6199]
_cell_length_c [4.6336]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8224]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgTaBe2]
_chemical_formula_sum '[Mg2 Ta2 Be4]'
_cell_volume [110.0690]
_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
[
  Mg  Mg0  2  0.0206  0.5000  0.5552  1
  Ta  Ta1  2  0.2278  0.5000  0.1868  1
  Be  Be2  2  0.2798  0.0000  0.7239  1
  Be  Be3  2  0.4717  0.5000  0.0341  1
]