data_CuTeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.83
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeSe2
_chemical_formula_sum   'Cu1 Te1 Se2'
_cell_volume   90.47
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Te  Te3  1  0.85  0.92  0.0  1.0
  Se  Se1  1  0.0  0.92  0.18  1.0
  Se  Se2  1  0.85  0.0  0.18  1.0

data_CuTeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.83
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeSe2
_chemical_formula_sum   'Cu1 Te1 Se2'
_cell_volume   90.47
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.85  0.92  0.0  1.0
  Se  Se2  1  0.0  0.92  0.18  1.0
  Se  Se3  1  0.85  0.0  0.18  1.0

Cu Te Se Se
Cu Te Se Se 0 1 - - o 2 3 - + o 