data_BaMg2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   5.84
_cell_angle_alpha   114.15
_cell_angle_beta   114.15
_cell_angle_gamma   34.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Hg
_chemical_formula_sum   'Ba1 Mg2 Hg1'
_cell_volume   125.56
_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
  Mg  Mg2  1  0.85  0.0  0.65  1.0
  Mg  Mg3  1  0.04  0.0  0.63  1.0
  Hg  Hg1  1  0.95  0.0  0.64  1.0

data_BaMg2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.84
_cell_length_c   6.49
_cell_angle_alpha   114.15
_cell_angle_beta   107.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Hg
_chemical_formula_sum   'Ba1 Mg2 Hg1'
_cell_volume   125.56
_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
  Mg  Mg1  1  0.0  0.63  0.04  1.0
  Mg  Mg2  1  0.0  0.65  0.85  1.0
  Hg  Hg3  1  0.0  0.64  0.95  1.0

Ba Mg Mg Hg