data_CuHg2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   6.48
_cell_angle_alpha   99.94
_cell_angle_beta   99.94
_cell_angle_gamma   42.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2As
_chemical_formula_sum   'Cu1 Hg2 As1'
_cell_volume   82.45
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.22  0.0  0.93  1.0
  Hg  Hg3  1  0.79  0.0  0.44  1.0
  As  As0  1  0.5  0.0  0.18  1.0

data_CuHg2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.4
_cell_length_c   6.48
_cell_angle_alpha   99.94
_cell_angle_beta   90.0
_cell_angle_gamma   111.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2As
_chemical_formula_sum   'Cu1 Hg2 As1'
_cell_volume   82.45
_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  0.21  0.56  1.0
  Hg  Hg2  1  0.0  0.78  0.07  1.0
  As  As3  1  0.0  0.5  0.82  1.0

Cu Hg Hg As