data_BaHgMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgMo2
_chemical_formula_sum   'Ba1 Hg1 Mo2'
_cell_volume   92.55
_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  0.24  1.0
  Hg  Hg1  1  0.7  0.0  0.17  1.0
  Mo  Mo2  1  0.0  0.0  0.94  1.0
  Mo  Mo3  1  0.7  0.0  0.18  1.0

data_BaHgMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.16
_cell_length_c   10.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHgMo2
_chemical_formula_sum   'Ba1 Hg1 Mo2'
_cell_volume   92.55
_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  0.24  1.0
  Hg  Hg1  1  0.7  0.0  0.17  1.0
  Mo  Mo2  1  0.0  0.0  0.94  1.0
  Mo  Mo3  1  0.7  0.0  0.18  1.0

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