data_Mn2TlAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlAg
_chemical_formula_sum   'Mn2 Tl1 Ag1'
_cell_volume   74.85
_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  0.67  0.67  0.5  1.0
  Mn  Mn2  1  0.67  0.67  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.36  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Mn2TlAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2TlAg
_chemical_formula_sum   'Mn4 Tl2 Ag2'
_cell_volume   149.71
_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
  Mn  Mn0  2  0.17  0.5  0.21  1.0
  Mn  Mn1  2  0.17  0.5  0.5  1.0
  Tl  Tl2  2  0.0  0.0  0.36  1.0
  Ag  Ag3  2  0.0  0.0  0.0  1.0

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