data_MnTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   3.29
_cell_angle_alpha   101.11
_cell_angle_beta   101.11
_cell_angle_gamma   115.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Si
_chemical_formula_sum   'Mn1 Tl2 Si1'
_cell_volume   90.62
_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  0.06  0.0  0.0  1.0
  Tl  Tl2  1  0.94  0.41  0.53  1.0
  Tl  Tl3  1  0.94  0.59  0.53  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_MnTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   115.2
_cell_angle_beta   101.11
_cell_angle_gamma   101.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Si
_chemical_formula_sum   'Mn1 Tl2 Si1'
_cell_volume   90.62
_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  0.06  0.0  1.0
  Tl  Tl1  1  0.53  0.94  0.41  1.0
  Tl  Tl2  1  0.53  0.94  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Mn Tl Tl Si