data_Zr2CrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrHg
_chemical_formula_sum   'Zr2 Cr1 Hg1'
_cell_volume   78.92
_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  0.0  1.0
  Zr  Zr3  1  0.77  0.0  0.6  1.0
  Cr  Cr0  1  0.0  0.0  0.67  1.0
  Hg  Hg1  1  0.77  0.0  0.52  1.0

data_Zr2CrHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   9.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2CrHg
_chemical_formula_sum   'Zr2 Cr1 Hg1'
_cell_volume   78.92
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.77  0.0  0.6  1.0
  Cr  Cr2  1  0.0  0.0  0.67  1.0
  Hg  Hg3  1  0.77  0.0  0.52  1.0

Zr Zr Cr Hg