data_CuTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   3.89
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc3
_chemical_formula_sum   'Cu1 Tc3'
_cell_volume   56.1
_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
  Tc  Tc1  1  0.36  0.95  0.99  1.0
  Tc  Tc2  1  0.0  0.0  0.65  1.0
  Tc  Tc3  1  0.36  0.95  0.31  1.0

data_CuTc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   3.89
_cell_length_c   5.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc3
_chemical_formula_sum   'Cu1 Tc3'
_cell_volume   56.1
_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
  Tc  Tc1  1  0.0  0.0  0.65  1.0
  Tc  Tc2  1  0.36  0.95  0.31  1.0
  Tc  Tc3  1  0.36  0.95  0.99  1.0

Cu Tc Tc Tc
Cu Tc Tc Tc 0 1 o - - 0 2 o o - 0 3 o - o 1 2 o + o 1 3 o o + 2 3 o - o 