data_[Be4Sn4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.7902]
_cell_length_b [4.1546]
_cell_length_c [4.6967]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.0496]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BeSnHg]
_chemical_formula_sum '[Be4 Sn4 Hg4]'
_cell_volume [248.9499]
_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
[
  Be  Be0  2  0.0000  0.5000  0.0000  1
  Be  Be1  2  0.0000  0.5000  0.5000  1
  Sn  Sn2  4  0.0900  0.0000  0.2665  1
  Hg  Hg3  4  0.1826  0.5000  0.7781  1
]