data_Cu2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   132.06
_cell_angle_beta   132.06
_cell_angle_gamma   70.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcCl
_chemical_formula_sum   'Cu2 Tc1 Cl1'
_cell_volume   58.25
_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  Cu1  1  0.93  0.0  0.95  1.0
  Cu  Cu2  1  0.0  0.0  0.9  1.0
  Tc  Tc3  1  0.0  0.93  0.95  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Cu2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   4.76
_cell_angle_alpha   113.97
_cell_angle_beta   113.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcCl
_chemical_formula_sum   'Cu2 Tc1 Cl1'
_cell_volume   58.25
_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  0.05  0.0  0.99  1.0
  Cu  Cu1  1  0.1  0.0  0.1  1.0
  Tc  Tc2  1  0.99  0.93  0.99  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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