data_ZrHg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   6.21
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Se
_chemical_formula_sum   'Zr1 Hg2 Se1'
_cell_volume   97.18
_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
  Zr  Zr3  1  0.93  0.0  0.02  1.0
  Hg  Hg0  1  0.88  0.1  0.02  1.0
  Hg  Hg1  1  0.97  0.1  0.02  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_ZrHg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.04
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Se
_chemical_formula_sum   'Zr1 Hg2 Se1'
_cell_volume   97.18
_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
  Zr  Zr0  1  0.07  0.98  0.0  1.0
  Hg  Hg1  1  0.03  0.98  0.9  1.0
  Hg  Hg2  1  0.12  0.98  0.9  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Zr Hg Hg Se