data_CuHg2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   5.38
_cell_angle_alpha   101.06
_cell_angle_beta   101.06
_cell_angle_gamma   33.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2W
_chemical_formula_sum   'Cu1 Hg2 W1'
_cell_volume   72.07
_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  0.62  0.0  0.98  1.0
  Hg  Hg2  1  0.81  0.0  0.29  1.0
  W  W3  1  0.22  0.0  0.64  1.0

data_CuHg2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.97
_cell_length_c   5.38
_cell_angle_alpha   101.06
_cell_angle_beta   90.0
_cell_angle_gamma   106.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuHg2W
_chemical_formula_sum   'Cu1 Hg2 W1'
_cell_volume   72.07
_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  0.19  0.71  1.0
  Hg  Hg2  1  0.0  0.38  0.02  1.0
  W  W3  1  0.0  0.78  0.36  1.0

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