data_[Be1Hg1Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.2915]
_cell_length_b [4.2915]
_cell_length_c [6.3432]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [BeHgTe2]
_chemical_formula_sum '[Be1 Hg1 Te2]'
_cell_volume [116.8219]
_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
[
  Be  Be0  1  0.0000  0.0000  0.0000  1.0
  Hg  Hg1  1  0.5000  0.5000  0.5000  1.0
  Te  Te2  2  0.0000  0.5000  0.2055  1.0
]