data_CuReTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.69
_cell_angle_alpha   131.72
_cell_angle_beta   131.72
_cell_angle_gamma   70.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuReTc2
_chemical_formula_sum   'Cu1 Re1 Tc2'
_cell_volume   56.46
_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
  Re  Re1  1  0.0  0.0  0.83  1.0
  Tc  Tc2  1  0.0  0.92  0.91  1.0
  Tc  Tc3  1  0.92  0.0  0.91  1.0

data_CuReTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   4.69
_cell_angle_alpha   90.0
_cell_angle_beta   125.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuReTc2
_chemical_formula_sum   'Cu2 Re2 Tc4'
_cell_volume   112.93
_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
  Tc  Tc0  4  0.05  0.04  0.01  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Re  Re2  2  0.17  0.0  0.17  1.0

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