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 [P2_1]
_cell_length_a [4.0161]
_cell_length_b [3.9382]
_cell_length_c [5.2697]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0280]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [MgBeF]
_chemical_formula_sum '[Mg2 Be2 F2]'
_cell_volume [81.2017]
_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  0.0602  0.3133  0.2253  1
  Be  Be1  2  0.4588  0.3110  0.9008  1
  F  F2  2  0.2140  0.2066  0.6123  1
]