data_CaHgSb
_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   142.8
_cell_angle_beta   135.72
_cell_angle_gamma   59.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgSb
_chemical_formula_sum   'Ca1 Hg1 Sb1'
_cell_volume   84.12
_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  0.16  1.0
  Hg  Hg1  1  0.0  0.0  0.83  1.0
  Sb  Sb2  1  0.0  0.0  0.4  1.0

data_CaHgSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   4.42
_cell_length_c   5.86
_cell_angle_alpha   112.14
_cell_angle_beta   108.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgSb
_chemical_formula_sum   'Ca1 Hg1 Sb1'
_cell_volume   84.12
_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  0.84  0.84  0.84  1.0
  Hg  Hg1  1  0.17  0.17  0.17  1.0
  Sb  Sb2  1  0.6  0.6  0.6  1.0

Ca Hg Sb
Ca Hg Sb 0 2 o o o 0 1 o o - 