data_BeHgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   6.2
_cell_angle_alpha   101.42
_cell_angle_beta   101.42
_cell_angle_gamma   48.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHgSe2
_chemical_formula_sum   'Be1 Hg1 Se2'
_cell_volume   84.24
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.26  0.0  0.03  1.0
  Se  Se2  1  0.02  0.0  0.17  1.0
  Se  Se3  1  0.5  0.0  0.88  1.0

data_BeHgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.31
_cell_length_c   6.2
_cell_angle_alpha   101.42
_cell_angle_beta   90.0
_cell_angle_gamma   114.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHgSe2
_chemical_formula_sum   'Be1 Hg1 Se2'
_cell_volume   84.24
_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  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.74  0.97  1.0
  Se  Se2  1  0.0  0.5  0.12  1.0
  Se  Se3  1  0.0  0.98  0.83  1.0

Be Hg Se Se