data_TiCoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.76
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   94.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCoSe2
_chemical_formula_sum   'Ti1 Co1 Se2'
_cell_volume   89.58
_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  0.14  0.0  0.39  1.0
  Co  Co0  1  0.26  0.88  0.38  1.0
  Se  Se1  1  0.27  0.0  0.81  1.0
  Se  Se2  1  0.13  0.88  0.97  1.0

data_TiCoSe2
_symmetry_space_group_name_H-M   C2
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   6.39
_cell_angle_alpha   90.0
_cell_angle_beta   93.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   TiCoSe2
_chemical_formula_sum   'Ti2 Co2 Se4'
_cell_volume   179.48
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, y, -z'
  3  'x+1/2, y+1/2, z'
  4  '-x+1/2, y+1/2, -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  2  0.0  0.0  0.0  1.0
  Co  Co1  2  0.0  0.88  0.0  1.0
  Se  Se2  4  0.06  0.94  0.42  1.0

Ti Co Se Se
Ti Co Se Se 0 1 o - o 2 3 o - o 