data_[Mg1Sn2Hg1B1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.5456]
_cell_length_b [5.5456]
_cell_length_c [5.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [MgSn2HgB]
_chemical_formula_sum '[Mg1 Sn2 Hg1 B1]'
_cell_volume [157.2341]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.5000  1
  Sn  Sn1  2  0.0000  0.5000  0.0000  1
  Hg  Hg2  1  0.0000  0.0000  0.0000  1
  B  B3  1  0.5000  0.5000  0.5000  1
]