data_CaLa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   149.77
_cell_angle_beta   134.46
_cell_angle_gamma   55.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Hg
_chemical_formula_sum   'Ca1 La2 Hg1'
_cell_volume   133.62
_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
  La  La2  1  0.0  0.79  0.7  1.0
  La  La3  1  0.88  0.0  0.67  1.0
  Hg  Hg1  1  0.0  0.0  0.37  1.0

data_CaLa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   5.58
_cell_length_c   7.21
_cell_angle_alpha   112.77
_cell_angle_beta   105.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaLa2Hg
_chemical_formula_sum   'Ca1 La2 Hg1'
_cell_volume   133.62
_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
  La  La1  1  0.21  0.33  0.21  1.0
  La  La2  1  0.3  0.09  0.09  1.0
  Hg  Hg3  1  0.63  0.63  0.63  1.0

Ca La La Hg