data_ZrCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.13
_cell_length_b   9.13
_cell_length_c   9.13
_cell_angle_alpha   19.79
_cell_angle_beta   19.79
_cell_angle_gamma   19.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCr2Hg
_chemical_formula_sum   'Zr1 Cr2 Hg1'
_cell_volume   76.31
_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
  Cr  Cr0  1  0.0  0.0  0.75  1.0
  Cr  Cr1  1  0.0  0.0  0.09  1.0
  Hg  Hg2  1  0.0  0.0  0.42  1.0

data_ZrCr2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   9.13
_cell_angle_alpha   90.0
_cell_angle_beta   101.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrCr2Hg
_chemical_formula_sum   'Zr2 Cr4 Hg2'
_cell_volume   152.61
_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
  Cr  Cr1  2  0.0  0.0  0.25  1.0
  Cr  Cr2  2  0.0  0.0  0.91  1.0
  Hg  Hg3  2  0.0  0.0  0.58  1.0

Zr Cr Cr Hg