data_CaHgSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04
_cell_length_b   6.0
_cell_length_c   3.96
_cell_angle_alpha   71.32
_cell_angle_beta   70.29
_cell_angle_gamma   38.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHgSb
_chemical_formula_sum   'Ca1 Hg1 Sb1'
_cell_volume   83.64
_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  0.76  0.84  0.02  1.0
  Hg  Hg1  1  0.76  0.84  0.17  1.0
  Sb  Sb2  1  0.76  0.84  0.48  1.0

data_CaHgSb
_symmetry_space_group_name_H-M   Imm2
_cell_length_a   3.96
_cell_length_b   10.67
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   44
_chemical_formula_structural   CaHgSb
_chemical_formula_sum   'Ca2 Hg2 Sb2'
_cell_volume   167.34
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z+1/2'
  6  '-x+1/2, -y+1/2, z+1/2'
  7  '-x+1/2, y+1/2, z+1/2'
  8  'x+1/2, -y+1/2, z+1/2'
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  2  0.0  0.5  0.13  1.0
  Hg  Hg1  2  0.0  0.5  0.99  1.0
  Sb  Sb2  2  0.0  0.5  0.68  1.0

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