data_ZrScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   121.95
_cell_angle_beta   121.95
_cell_angle_gamma   86.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScHg2
_chemical_formula_sum   'Zr1 Sc1 Hg2'
_cell_volume   87.33
_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  0.0  0.0  0.66  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.44  0.0  0.83  1.0
  Hg  Hg1  1  0.0  0.44  0.83  1.0

data_ZrScHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.91
_cell_length_b   6.91
_cell_length_c   5.03
_cell_angle_alpha   90.0
_cell_angle_beta   133.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrScHg2
_chemical_formula_sum   'Zr2 Sc2 Hg4'
_cell_volume   174.66
_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  0.66  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  4  0.28  0.28  0.39  1.0

Zr Sc Hg Hg