data_CuHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.49
_cell_length_b   10.49
_cell_length_c   10.49
_cell_angle_alpha   16.4
_cell_angle_beta   16.4
_cell_angle_gamma   16.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAs2
_chemical_formula_sum   'Cu1 Hg1 As2'
_cell_volume   80.16
_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  Cu2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.51  1.0
  As  As0  1  0.0  0.0  0.64  1.0
  As  As1  1  0.0  0.0  0.38  1.0

data_CuHgAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   2.99
_cell_length_c   10.49
_cell_angle_alpha   90.0
_cell_angle_beta   99.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuHgAs2
_chemical_formula_sum   'Cu2 Hg2 As4'
_cell_volume   160.32
_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  0.0  0.0  0.49  1.0
  As  As2  2  0.0  0.0  0.36  1.0
  As  As3  2  0.0  0.0  0.62  1.0

Cu Hg As As