data_TiMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   147.24
_cell_angle_beta   147.24
_cell_angle_gamma   47.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnSe2
_chemical_formula_sum   'Ti1 Mn1 Se2'
_cell_volume   76.95
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.81  0.0  0.94  1.0
  Se  Se1  1  0.0  0.0  0.88  1.0
  Se  Se2  1  0.0  0.81  0.94  1.0

data_TiMnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   6.41
_cell_angle_alpha   106.38
_cell_angle_beta   106.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMnSe2
_chemical_formula_sum   'Ti1 Mn1 Se2'
_cell_volume   76.95
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.94  0.13  0.13  1.0
  Se  Se2  1  0.13  0.94  0.13  1.0
  Se  Se3  1  0.88  0.88  0.88  1.0

Ti Mn Se Se