data_[Mg4Be4Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.6318]
_cell_length_b [3.9260]
_cell_length_c [10.9977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8833]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBeCl]
_chemical_formula_sum '[Mg4 Be4 Cl4]'
_cell_volume [240.2463]
_cell_formula_units_Z [4]
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  0.0045  0.0000  0.3113  1
  Mg  Mg1  2  0.1845  0.5000  0.7063  1
  Be  Be2  2  0.2082  0.5000  0.4801  1
  Be  Be3  2  0.3305  0.0000  0.5089  1
  Cl  Cl4  2  0.0849  0.0000  0.8329  1
  Cl  Cl5  2  0.1086  0.5000  0.1777  1
]