data_CuHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHgAs2
_chemical_formula_sum   'Cu1 Hg1 As2'
_cell_volume   77.33
_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  0.78  0.0  0.0  1.0
  As  As0  1  0.39  0.87  0.63  1.0
  As  As1  1  0.39  0.13  0.63  1.0

data_CuHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   113.85
_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   77.33
_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  0.78  0.0  1.0
  As  As2  1  0.63  0.39  0.87  1.0
  As  As3  1  0.63  0.39  0.13  1.0

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