data_Zr2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   138.37
_cell_angle_beta   138.37
_cell_angle_gamma   60.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgSe
_chemical_formula_sum   'Zr2 Hg1 Se1'
_cell_volume   85.55
_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
  Zr  Zr2  1  0.06  0.0  0.51  1.0
  Zr  Zr3  1  0.0  0.0  0.02  1.0
  Hg  Hg0  1  0.0  0.06  0.51  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2HgSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   5.81
_cell_angle_alpha   110.81
_cell_angle_beta   110.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgSe
_chemical_formula_sum   'Zr2 Hg1 Se1'
_cell_volume   85.55
_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
  Zr  Zr0  1  0.02  0.02  0.02  1.0
  Zr  Zr1  1  0.51  0.45  0.45  1.0
  Hg  Hg2  1  0.45  0.51  0.45  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zr Zr Hg Se