data_BaCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   127.13
_cell_angle_beta   113.72
_cell_angle_gamma   89.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuHg2
_chemical_formula_sum   'Ba1 Cu1 Hg2'
_cell_volume   117.35
_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  0.03  0.07  1.0
  Cu  Cu1  1  0.0  0.0  0.47  1.0
  Hg  Hg2  1  0.0  0.03  0.62  1.0
  Hg  Hg3  1  0.0  0.0  0.63  1.0

data_BaCuHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.93
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   66.28
_cell_angle_beta   63.57
_cell_angle_gamma   63.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuHg2
_chemical_formula_sum   'Ba1 Cu1 Hg2'
_cell_volume   117.35
_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  0.07  0.0  0.96  1.0
  Cu  Cu1  1  0.47  0.0  0.53  1.0
  Hg  Hg2  1  0.62  -0.0  0.4  1.0
  Hg  Hg3  1  0.63  -0.0  0.37  1.0

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