data_TaCu2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCu2Te
_chemical_formula_sum   'Ta1 Cu2 Te1'
_cell_volume   65.45
_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
  Ta  Ta2  1  0.04  0.04  0.0  1.0
  Cu  Cu0  1  0.0  0.04  0.96  1.0
  Cu  Cu1  1  0.04  0.0  0.96  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_TaCu2Te
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   3.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCu2Te
_chemical_formula_sum   'Ta2 Cu4 Te2'
_cell_volume   130.9
_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
  Ta  Ta0  2  0.04  0.0  -0.0  1.0
  Cu  Cu1  4  0.02  0.02  0.96  1.0
  Te  Te2  2  0.0  0.0  0.0  1.0

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