data_ZrCo2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.44
_cell_angle_alpha   121.09
_cell_angle_beta   121.09
_cell_angle_gamma   88.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCo2Hg
_chemical_formula_sum   'Zr1 Co2 Hg1'
_cell_volume   61.02
_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  0.0  1.0
  Co  Co0  1  0.19  0.0  0.6  1.0
  Co  Co1  1  0.0  0.19  0.6  1.0
  Hg  Hg2  1  0.0  0.0  0.19  1.0

data_ZrCo2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   134.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCo2Hg
_chemical_formula_sum   'Zr2 Co4 Hg2'
_cell_volume   122.05
_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  0.0  1.0
  Co  Co1  4  0.41  0.41  0.41  1.0
  Hg  Hg2  2  0.0  0.0  0.19  1.0

Zr Co Co Hg