data_BeHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   121.58
_cell_angle_beta   121.58
_cell_angle_gamma   87.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Se
_chemical_formula_sum   'Be1 Hg2 Se1'
_cell_volume   86.18
_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  0.44  0.0  0.81  1.0
  Hg  Hg2  1  0.0  0.0  0.62  1.0
  Se  Se3  1  0.0  0.44  0.81  1.0

data_BeHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.0
_cell_angle_alpha   119.21
_cell_angle_beta   119.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeHg2Se
_chemical_formula_sum   'Be1 Hg2 Se1'
_cell_volume   86.18
_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  0.19  0.0  0.63  1.0
  Hg  Hg2  1  0.38  0.0  0.38  1.0
  Se  Se3  1  0.63  0.44  0.63  1.0

Be Hg Hg Se