data_BeHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   6.53
_cell_angle_alpha   121.03
_cell_angle_beta   121.03
_cell_angle_gamma   35.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Se
_chemical_formula_sum   'Be1 Hg2 Se1'
_cell_volume   89.87
_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  0.12  0.0  0.33  1.0
  Hg  Hg2  1  0.51  0.0  0.16  1.0
  Se  Se3  1  0.32  0.0  0.75  1.0

data_BeHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.33
_cell_length_c   5.93
_cell_angle_alpha   70.64
_cell_angle_beta   74.25
_cell_angle_gamma   72.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Se
_chemical_formula_sum   'Be1 Hg2 Se1'
_cell_volume   89.87
_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  0.35  0.16  1.0
  Hg  Hg2  1  0.0  0.8  0.33  1.0
  Se  Se3  1  0.0  0.57  0.75  1.0

Be Hg Hg Se