data_Zr2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   131.85
_cell_angle_beta   131.85
_cell_angle_gamma   70.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnHg
_chemical_formula_sum   'Zr2 Mn1 Hg1'
_cell_volume   80.29
_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  0.16  0.0  0.16  1.0
  Zr  Zr3  1  0.0  0.16  0.16  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.32  1.0

data_Zr2MnHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   5.29
_cell_angle_alpha   90.0
_cell_angle_beta   125.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2MnHg
_chemical_formula_sum   'Zr4 Mn2 Hg2'
_cell_volume   160.59
_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  4  0.42  0.42  1.0  1.0
  Mn  Mn1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.18  0.5  0.68  1.0

Zr Zr Mn Hg
Zr Zr Mn Hg 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 