data_CuHgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   129.38
_cell_angle_beta   129.38
_cell_angle_gamma   74.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgSb2
_chemical_formula_sum   'Cu1 Hg1 Sb2'
_cell_volume   92.4
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.31  1.0
  Sb  Sb2  1  0.0  0.31  0.16  1.0
  Sb  Sb3  1  0.31  0.0  0.16  1.0

data_CuHgSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   5.41
_cell_angle_alpha   90.0
_cell_angle_beta   127.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuHgSb2
_chemical_formula_sum   'Cu2 Hg2 Sb4'
_cell_volume   184.79
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Cu  Cu0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.19  0.5  0.69  1.0
  Sb  Sb2  4  0.0  0.16  0.16  1.0

Cu Hg Sb Sb
Cu Hg Sb Sb 0 2 o o o 0 3 o o o 0 1 o o o 