data_BaMn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   41.23
_cell_angle_beta   41.23
_cell_angle_gamma   41.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Hg
_chemical_formula_sum   'Ba1 Mn2 Hg1'
_cell_volume   109.07
_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  0.0  0.86  1.0
  Mn  Mn2  1  0.0  0.0  0.14  1.0
  Mn  Mn3  1  0.0  0.0  0.22  1.0
  Hg  Hg1  1  0.0  0.0  0.41  1.0

data_BaMn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.96
_cell_length_b   4.6
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   113.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaMn2Hg
_chemical_formula_sum   'Ba2 Mn4 Hg2'
_cell_volume   218.14
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.14  1.0
  Mn  Mn1  2  -0.0  0.0  0.86  1.0
  Mn  Mn2  2  -0.0  0.0  0.78  1.0
  Hg  Hg3  2  -0.0  0.0  0.59  1.0

Ba Mn Mn Hg