data_TiCo2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Se
_chemical_formula_sum   'Ti1 Co2 Se1'
_cell_volume   52.47
_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
  Co  Co0  1  0.13  0.0  0.3  1.0
  Co  Co1  1  0.13  0.0  0.04  1.0
  Se  Se2  1  0.0  0.0  0.67  1.0

data_TiCo2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2Se
_chemical_formula_sum   'Ti1 Co2 Se1'
_cell_volume   52.47
_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
  Co  Co1  1  0.13  0.0  0.04  1.0
  Co  Co2  1  0.13  0.0  0.3  1.0
  Se  Se3  1  0.0  0.0  0.67  1.0

Ti Co Co Se