data_Mn2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.5
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   38.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlHg
_chemical_formula_sum   'Mn2 Tl1 Hg1'
_cell_volume   80.37
_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
  Mn  Mn1  1  0.48  0.0  0.1  1.0
  Mn  Mn2  1  0.67  0.0  0.28  1.0
  Tl  Tl3  1  0.07  0.0  0.69  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0

data_Mn2TlHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.91
_cell_length_c   5.5
_cell_angle_alpha   101.2
_cell_angle_beta   90.0
_cell_angle_gamma   109.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlHg
_chemical_formula_sum   'Mn2 Tl1 Hg1'
_cell_volume   80.37
_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
  Mn  Mn0  1  0.0  0.33  0.72  1.0
  Mn  Mn1  1  0.0  0.52  0.9  1.0
  Tl  Tl2  1  0.0  0.93  0.31  1.0
  Hg  Hg3  1  0.0  0.0  0.0  1.0

Mn Mn Tl Hg
Mn Mn Tl Hg 0 1 o o o 2 3 o o + 