data_BaMgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.7
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgHg2
_chemical_formula_sum   'Ba1 Mg1 Hg2'
_cell_volume   128.27
_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  0.44  0.35  0.32  1.0
  Mg  Mg3  1  0.33  0.0  0.55  1.0
  Hg  Hg1  1  0.43  0.0  0.15  1.0
  Hg  Hg2  1  0.14  0.35  0.99  1.0

data_BaMgHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.7
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   105.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgHg2
_chemical_formula_sum   'Ba1 Mg1 Hg2'
_cell_volume   128.27
_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  0.44  0.35  0.32  1.0
  Mg  Mg1  1  0.33  0.0  0.55  1.0
  Hg  Hg2  1  0.14  0.35  0.99  1.0
  Hg  Hg3  1  0.43  0.0  0.15  1.0

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