data_NaCa2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   136.4
_cell_angle_beta   136.4
_cell_angle_gamma   63.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Hg
_chemical_formula_sum   'Na1 Ca2 Hg1'
_cell_volume   127.46
_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
  Na  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.4  0.0  0.76  1.0
  Ca  Ca1  1  0.0  0.0  0.51  1.0
  Hg  Hg2  1  0.0  0.4  0.76  1.0

data_NaCa2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.48
_cell_angle_alpha   111.8
_cell_angle_beta   111.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Hg
_chemical_formula_sum   'Na1 Ca2 Hg1'
_cell_volume   127.46
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.51  0.51  0.51  1.0
  Ca  Ca2  1  0.76  0.35  0.35  1.0
  Hg  Hg3  1  0.35  0.76  0.35  1.0

Na Ca Ca Hg