data_BaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   6.71
_cell_angle_alpha   110.53
_cell_angle_beta   110.53
_cell_angle_gamma   57.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Mo
_chemical_formula_sum   'Ba1 Hg2 Mo1'
_cell_volume   122.07
_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  0.02  0.0  0.47  1.0
  Hg  Hg1  1  0.06  0.0  0.78  1.0
  Hg  Hg2  1  0.7  0.0  0.2  1.0
  Mo  Mo3  1  0.92  0.0  0.77  1.0

data_BaHg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.68
_cell_length_b   4.85
_cell_length_c   6.71
_cell_angle_alpha   110.53
_cell_angle_beta   90.0
_cell_angle_gamma   118.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Mo
_chemical_formula_sum   'Ba1 Hg2 Mo1'
_cell_volume   122.07
_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  0.98  0.53  1.0
  Hg  Hg1  1  0.0  0.3  0.8  1.0
  Hg  Hg2  1  0.0  0.94  0.22  1.0
  Mo  Mo3  1  0.0  0.08  0.23  1.0

Ba Hg Hg Mo