data_CuHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.37
_cell_angle_alpha   111.87
_cell_angle_beta   111.87
_cell_angle_gamma   32.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2As
_chemical_formula_sum   'Cu1 Hg2 As1'
_cell_volume   86.83
_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  0.92  0.0  0.93  1.0
  Hg  Hg2  1  0.32  0.0  0.3  1.0
  Hg  Hg3  1  0.12  0.0  0.49  1.0
  As  As0  1  0.72  0.0  0.95  1.0

data_CuHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.26
_cell_length_c   6.37
_cell_angle_alpha   111.87
_cell_angle_beta   90.0
_cell_angle_gamma   106.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2As
_chemical_formula_sum   'Cu1 Hg2 As1'
_cell_volume   86.83
_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  0.08  0.07  1.0
  Hg  Hg1  1  0.0  0.68  0.7  1.0
  Hg  Hg2  1  0.0  0.88  0.51  1.0
  As  As3  1  0.0  0.28  0.05  1.0

Cu Hg Hg As