data_CuHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   3.66
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAs2
_chemical_formula_sum   'Cu1 Hg1 As2'
_cell_volume   90.46
_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  0.23  1.0
  As  As0  1  0.46  0.83  0.2  1.0
  As  As1  1  0.46  0.83  0.25  1.0

data_CuHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   3.66
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAs2
_chemical_formula_sum   'Cu1 Hg1 As2'
_cell_volume   90.46
_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  0.23  1.0
  As  As2  1  0.46  0.83  0.2  1.0
  As  As3  1  0.46  0.83  0.25  1.0

Cu Hg As As
Cu Hg As As 0 2 - - o 0 2 o - o 0 1 o o o 1 2 - - o 1 2 o - o 1 3 - - o 1 3 o - o 2 3 o o o 