data_MgZrHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   152.59
_cell_angle_beta   152.59
_cell_angle_gamma   39.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrHg
_chemical_formula_sum   'Mg1 Zr1 Hg1'
_cell_volume   65.08
_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
  Mg  Mg1  1  0.0  0.0  0.4  1.0
  Zr  Zr2  1  0.0  0.0  0.29  1.0
  Hg  Hg0  1  0.0  0.0  0.03  1.0

data_MgZrHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   6.75
_cell_angle_alpha   90.0
_cell_angle_beta   109.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgZrHg
_chemical_formula_sum   'Mg2 Zr2 Hg2'
_cell_volume   130.16
_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
  Mg  Mg0  2  0.4  0.0  0.4  1.0
  Zr  Zr1  2  0.29  0.0  0.29  1.0
  Hg  Hg2  2  0.03  0.0  0.03  1.0

Mg Zr Hg
Mg Zr Hg 0 1 o o o 1 2 o o o 