data_CuTeW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeW2
_chemical_formula_sum   'Cu1 Te1 W2'
_cell_volume   72.63
_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  0.84  1.0
  Te  Te1  1  0.64  0.0  0.29  1.0
  W  W2  1  0.0  0.0  0.87  1.0
  W  W3  1  0.64  0.0  0.86  1.0

data_CuTeW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   9.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeW2
_chemical_formula_sum   'Cu1 Te1 W2'
_cell_volume   72.63
_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  0.84  1.0
  Te  Te1  1  0.64  0.0  0.29  1.0
  W  W2  1  0.0  0.0  0.87  1.0
  W  W3  1  0.64  0.0  0.86  1.0

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