data_BaCaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93
_cell_length_b   7.93
_cell_length_c   7.93
_cell_angle_alpha   35.49
_cell_angle_beta   35.49
_cell_angle_gamma   35.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaHg2
_chemical_formula_sum   'Ba1 Ca1 Hg2'
_cell_volume   150.32
_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
  Ba  Ba0  1  0.0  0.0  0.14  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.94  1.0
  Hg  Hg3  1  0.0  0.0  0.34  1.0

data_BaCaHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.37
_cell_length_b   4.84
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   110.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaHg2
_chemical_formula_sum   'Ba2 Ca2 Hg4'
_cell_volume   300.63
_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
  Ba  Ba0  2  -0.0  0.0  0.86  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  -0.0  0.0  0.66  1.0
  Hg  Hg3  2  -0.0  0.0  0.06  1.0

Ba Ca Hg Hg