data_[Mg2Be2F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Be  1.5700  1.0500  0.5900
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9352]
_cell_length_b [4.6376]
_cell_length_c [6.6450]
_cell_angle_alpha [71.5757]
_cell_angle_beta [80.5513]
_cell_angle_gamma [82.6993]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgBeF]
_chemical_formula_sum '[Mg2 Be2 F2]'
_cell_volume [84.3785]
_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  1  0.4981  0.5528  0.0497  1
  Mg  Mg1  1  0.6530  0.2037  0.6769  1
  Be  Be2  1  0.1232  0.6784  0.6960  1
  Be  Be3  1  0.7165  0.8378  0.4131  1
  F  F4  1  0.6014  0.1824  0.2944  1
  F  F5  1  0.9019  0.7097  0.2139  1
]