data_Zr2VHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VHg
_chemical_formula_sum   'Zr2 V1 Hg1'
_cell_volume   80.26
_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  0.86  0.0  0.2  1.0
  Zr  Zr3  1  0.0  0.0  0.91  1.0
  V  V1  1  0.0  0.0  0.29  1.0
  Hg  Hg0  1  0.86  0.0  0.44  1.0

data_Zr2VHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VHg
_chemical_formula_sum   'Zr2 V1 Hg1'
_cell_volume   80.26
_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  0.91  1.0
  Zr  Zr1  1  0.86  0.0  0.2  1.0
  V  V2  1  0.0  0.0  0.29  1.0
  Hg  Hg3  1  0.86  0.0  0.44  1.0

Zr Zr V Hg