data_CuTcMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   143.52
_cell_angle_beta   130.18
_cell_angle_gamma   63.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcMo2
_chemical_formula_sum   'Cu1 Tc1 Mo2'
_cell_volume   59.5
_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  0.51  1.0
  Tc  Tc3  1  0.6  0.0  0.25  1.0
  Mo  Mo1  1  0.6  0.0  0.09  1.0
  Mo  Mo2  1  0.0  0.0  0.17  1.0

data_CuTcMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.3
_cell_length_c   5.1
_cell_angle_alpha   114.91
_cell_angle_beta   108.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTcMo2
_chemical_formula_sum   'Cu1 Tc1 Mo2'
_cell_volume   59.5
_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
  Tc  Tc0  1  0.34  0.75  0.34  1.0
  Cu  Cu1  1  0.49  0.49  0.49  1.0
  Mo  Mo2  1  0.51  0.91  0.51  1.0
  Mo  Mo3  1  0.83  0.83  0.83  1.0

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