data_BaCu2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   126.17
_cell_angle_beta   112.0
_cell_angle_gamma   92.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Hg
_chemical_formula_sum   'Ba1 Cu2 Hg1'
_cell_volume   103.96
_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  0.0  1.0
  Cu  Cu1  1  0.0  0.96  0.27  1.0
  Cu  Cu2  1  0.39  0.0  0.41  1.0
  Hg  Hg3  1  0.0  0.0  0.67  1.0

data_BaCu2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   68.0
_cell_angle_beta   63.08
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Hg
_chemical_formula_sum   'Ba1 Cu2 Hg1'
_cell_volume   103.96
_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  0.0  1.0
  Cu  Cu1  1  0.01  0.39  0.59  1.0
  Cu  Cu2  1  0.27  -0.0  0.69  1.0
  Hg  Hg3  1  0.67  -0.0  0.33  1.0

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