data_Ca2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   136.89
_cell_angle_beta   136.89
_cell_angle_gamma   62.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgB
_chemical_formula_sum   'Ca2 Hg1 B1'
_cell_volume   92.94
_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  Ca1  1  0.15  0.0  0.5  1.0
  Ca  Ca2  1  0.0  0.0  0.01  1.0
  Hg  Hg3  1  0.0  0.15  0.5  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.31
_cell_length_b   4.31
_cell_length_c   5.86
_cell_angle_alpha   111.55
_cell_angle_beta   111.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HgB
_chemical_formula_sum   'Ca2 Hg1 B1'
_cell_volume   92.94
_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  0.01  0.01  0.01  1.0
  Ca  Ca1  1  0.5  0.35  0.35  1.0
  Hg  Hg2  1  0.35  0.5  0.35  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ca Ca Hg B