data_Zr2HgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67
_cell_length_b   7.67
_cell_length_c   7.67
_cell_angle_alpha   28.2
_cell_angle_beta   28.2
_cell_angle_gamma   28.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgSe
_chemical_formula_sum   'Zr2 Hg1 Se1'
_cell_volume   89.13
_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  0.0  0.0  0.81  1.0
  Zr  Zr3  1  0.0  0.0  0.28  1.0
  Hg  Hg0  1  0.0  0.0  0.04  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Zr2HgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.48
_cell_length_b   3.74
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2HgSe
_chemical_formula_sum   'Zr4 Hg2 Se2'
_cell_volume   178.25
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.19  1.0
  Zr  Zr1  2  0.0  0.0  0.72  1.0
  Hg  Hg2  2  0.0  0.0  0.96  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Zr Zr Hg Se
Zr Zr Hg Se 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 