data_Ca5Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   7.55
_cell_angle_alpha   96.91
_cell_angle_beta   96.91
_cell_angle_gamma   139.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Hg4
_chemical_formula_sum   'Ca5 Hg4'
_cell_volume   263.09
_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
  Ca  Ca1  1  0.23  0.77  0.62  1.0
  Ca  Ca2  1  0.77  0.23  0.62  1.0
  Ca  Ca3  1  0.24  0.24  0.0  1.0
  Ca  Ca4  1  0.77  0.77  0.62  1.0
  Hg  Hg5  1  0.0  0.75  0.0  1.0
  Hg  Hg6  1  0.0  0.27  0.0  1.0
  Hg  Hg7  1  0.27  0.0  0.0  1.0
  Hg  Hg8  1  0.75  0.0  0.0  1.0

data_Ca5Hg4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   14.17
_cell_length_c   7.55
_cell_angle_alpha   90.0
_cell_angle_beta   110.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca5Hg4
_chemical_formula_sum   'Ca10 Hg8'
_cell_volume   526.17
_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  4  0.12  0.27  0.62  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Ca  Ca2  2  0.26  0.5  0.0  1.0
  Ca  Ca3  2  0.35  0.5  0.62  1.0
  Hg  Hg4  4  0.13  0.13  -0.0  1.0
  Hg  Hg5  4  0.36  0.36  -0.0  1.0

Ca Ca Ca Ca Ca Hg Hg Hg Hg