data_CaZr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.21
_cell_length_b   11.21
_cell_length_c   11.21
_cell_angle_alpha   16.68
_cell_angle_beta   16.68
_cell_angle_gamma   16.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Hg
_chemical_formula_sum   'Ca1 Zr2 Hg1'
_cell_volume   101.33
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.11  1.0
  Zr  Zr3  1  0.0  0.0  0.06  1.0
  Hg  Hg1  1  0.0  0.0  0.58  1.0

data_CaZr2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.63
_cell_length_b   3.25
_cell_length_c   11.21
_cell_angle_alpha   90.0
_cell_angle_beta   99.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZr2Hg
_chemical_formula_sum   'Ca2 Zr4 Hg2'
_cell_volume   202.66
_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
  Ca  Ca0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  -0.0  0.0  0.89  1.0
  Zr  Zr2  2  -0.0  0.0  0.94  1.0
  Hg  Hg3  2  -0.0  0.0  0.42  1.0

Ca Zr Zr Hg
Ca Zr Zr Hg 0 2 o o o 1 2 o o o 3 3 o + - 3 3 + - o 3 3 + o - 