data_Cu2HgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   138.21
_cell_angle_beta   138.21
_cell_angle_gamma   60.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgAs2
_chemical_formula_sum   'Cu2 Hg1 As2'
_cell_volume   92.56
_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  0.12  0.57  1.0
  Cu  Cu3  1  0.12  0.0  0.57  1.0
  Hg  Hg4  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.42  1.0
  As  As1  1  0.0  0.0  0.86  1.0

data_Cu2HgAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.0
_cell_length_b   6.0
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   120.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Cu2HgAs2
_chemical_formula_sum   'Cu4 Hg2 As4'
_cell_volume   185.13
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.44  0.44  0.45  1.0
  Hg  Hg1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.42  1.0
  As  As3  2  0.0  0.0  0.86  1.0

Cu Cu Hg As As
Cu Cu Hg As As 0 3 o o o 0 1 o o o 1 3 o o o 2 4 o o - 