data_BaHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Mo
_chemical_formula_sum   'Ba1 Hg2 Mo1'
_cell_volume   114.48
_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  0.43  0.0  0.43  1.0
  Hg  Hg1  1  0.0  0.0  0.85  1.0
  Hg  Hg2  1  0.0  0.43  0.43  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_BaHg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.95
_cell_angle_alpha   114.1
_cell_angle_beta   114.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHg2Mo
_chemical_formula_sum   'Ba1 Hg2 Mo1'
_cell_volume   114.48
_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  0.57  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.43  0.0  1.0
  Hg  Hg2  1  0.15  0.0  0.15  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

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