data_TiCoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   3.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoSe
_chemical_formula_sum   'Ti1 Co1 Se1'
_cell_volume   42.95
_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  Ti2  1  0.0  0.0  0.25  1.0
  Co  Co0  1  1.0  0.23  0.43  1.0
  Se  Se1  1  0.94  0.12  0.64  1.0

data_TiCoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.87
_cell_length_c   3.87
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoSe
_chemical_formula_sum   'Ti1 Co1 Se1'
_cell_volume   42.95
_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  0.25  0.0  0.0  1.0
  Co  Co1  1  0.43  1.0  0.23  1.0
  Se  Se2  1  0.64  0.94  0.12  1.0

Ti Co Se