data_Cu2HgAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   3.62
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   96.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgAs
_chemical_formula_sum   'Cu2 Hg1 As1'
_cell_volume   65.85
_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  Cu1  1  0.1  0.81  0.38  1.0
  Cu  Cu2  1  0.07  0.81  0.85  1.0
  Hg  Hg3  1  0.62  0.0  0.11  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cu2HgAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.62
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   96.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgAs
_chemical_formula_sum   'Cu2 Hg1 As1'
_cell_volume   65.85
_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  0.07  0.81  0.85  1.0
  Cu  Cu1  1  0.1  0.81  0.38  1.0
  Hg  Hg2  1  0.62  0.0  0.11  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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