data_Ca2LaHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   5.78
_cell_angle_alpha   113.92
_cell_angle_beta   113.92
_cell_angle_gamma   32.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaHg
_chemical_formula_sum   'Ca2 La1 Hg1'
_cell_volume   137.11
_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  0.89  0.0  0.22  1.0
  Ca  Ca1  1  0.04  0.0  0.74  1.0
  La  La3  1  0.85  0.0  0.56  1.0
  Hg  Hg2  1  0.52  0.0  0.57  1.0

data_Ca2LaHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   5.78
_cell_length_c   6.96
_cell_angle_alpha   113.92
_cell_angle_beta   106.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaHg
_chemical_formula_sum   'Ca2 La1 Hg1'
_cell_volume   137.11
_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  0.22  0.89  1.0
  Ca  Ca1  1  0.0  0.74  0.04  1.0
  La  La2  1  0.0  0.56  0.85  1.0
  Hg  Hg3  1  0.0  0.57  0.52  1.0

Ca Ca La Hg