data_BaMgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.18
_cell_angle_alpha   132.48
_cell_angle_beta   132.48
_cell_angle_gamma   69.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgHg2
_chemical_formula_sum   'Ba1 Mg1 Hg2'
_cell_volume   126.19
_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  0.49  0.0  0.54  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.08  1.0
  Hg  Hg2  1  0.0  0.49  0.54  1.0

data_BaMgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   6.18
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgHg2
_chemical_formula_sum   'Ba1 Mg1 Hg2'
_cell_volume   126.19
_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  0.54  0.05  0.05  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.05  0.54  0.05  1.0
  Hg  Hg3  1  0.08  0.08  0.08  1.0

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