data_BaTi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.95
_cell_angle_alpha   100.07
_cell_angle_beta   100.07
_cell_angle_gamma   44.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Se
_chemical_formula_sum   'Ba1 Ti2 Se1'
_cell_volume   104.29
_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
  Ba  Ba0  1  0.5  0.0  0.31  1.0
  Ti  Ti2  1  0.11  0.0  0.06  1.0
  Ti  Ti3  1  0.22  0.0  0.9  1.0
  Se  Se1  1  0.24  0.0  0.96  1.0

data_BaTi2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   4.69
_cell_length_c   6.95
_cell_angle_alpha   100.07
_cell_angle_beta   90.0
_cell_angle_gamma   112.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2Se
_chemical_formula_sum   'Ba1 Ti2 Se1'
_cell_volume   104.29
_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
  Ba  Ba0  1  0.0  0.5  0.69  1.0
  Ti  Ti1  1  0.0  0.78  0.1  1.0
  Ti  Ti2  1  0.0  0.89  0.94  1.0
  Se  Se3  1  0.0  0.76  0.04  1.0

Ba Ti Ti Se