data_Ba2CuHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   145.26
_cell_angle_beta   132.2
_cell_angle_gamma   60.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuHg
_chemical_formula_sum   'Ba2 Cu1 Hg1'
_cell_volume   135.45
_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
  Ba  Ba0  1  0.0  0.0  0.66  1.0
  Ba  Ba1  1  0.05  0.0  0.35  1.0
  Cu  Cu2  1  0.0  0.0  0.42  1.0
  Hg  Hg3  1  0.0  0.78  0.31  1.0

data_Ba2CuHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.1
_cell_length_b   5.57
_cell_length_c   6.87
_cell_angle_alpha   113.9
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuHg
_chemical_formula_sum   'Ba2 Cu1 Hg1'
_cell_volume   135.45
_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
  Ba  Ba0  1  0.0  0.35  0.3  1.0
  Ba  Ba1  1  0.0  0.66  0.66  1.0
  Cu  Cu2  1  0.0  0.42  0.42  1.0
  Hg  Hg3  1  0.22  0.53  0.53  1.0

Ba Ba Cu Hg
Ba Ba Cu Hg 0 3 o - o 0 2 o o o 1 2 o o o 2 3 o - o 