data_MnTl2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   5.4
_cell_angle_alpha   114.23
_cell_angle_beta   114.23
_cell_angle_gamma   33.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Se
_chemical_formula_sum   'Mn1 Tl2 Se1'
_cell_volume   103.29
_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  0.14  0.0  0.49  1.0
  Tl  Tl2  1  0.36  0.0  0.79  1.0
  Tl  Tl3  1  0.52  0.0  0.43  1.0
  Se  Se1  1  0.66  0.0  0.47  1.0

data_MnTl2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   5.4
_cell_length_c   6.16
_cell_angle_alpha   114.23
_cell_angle_beta   106.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Se
_chemical_formula_sum   'Mn1 Tl2 Se1'
_cell_volume   103.29
_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  0.49  0.14  1.0
  Tl  Tl1  1  0.0  0.43  0.52  1.0
  Tl  Tl2  1  0.0  0.79  0.36  1.0
  Se  Se3  1  0.0  0.47  0.66  1.0

Mn Tl Tl Se