data_Na2MnTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MnTl
_chemical_formula_sum   'Na2 Mn1 Tl1'
_cell_volume   89.11
_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
  Na  Na1  1  0.78  0.0  0.05  1.0
  Na  Na2  1  0.0  0.0  0.48  1.0
  Mn  Mn0  1  0.0  0.0  0.55  1.0
  Tl  Tl3  1  0.78  0.0  0.94  1.0

data_Na2MnTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   10.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2MnTl
_chemical_formula_sum   'Na2 Mn1 Tl1'
_cell_volume   89.11
_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
  Na  Na0  1  0.0  0.0  0.48  1.0
  Na  Na1  1  0.78  0.0  0.05  1.0
  Mn  Mn2  1  0.0  0.0  0.55  1.0
  Tl  Tl3  1  0.78  0.0  0.94  1.0

Na Na Mn Tl
Na Na Mn Tl 0 3 o o - 1 2 o o o 