data_Cu2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   3.99
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2TcAs
_chemical_formula_sum   'Cu2 Tc1 As1'
_cell_volume   55.58
_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  0.35  0.99  0.33  1.0
  Cu  Cu2  1  0.35  0.99  0.82  1.0
  Tc  Tc3  1  0.0  0.0  0.58  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Cu2TcAs
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.7
_cell_length_b   3.99
_cell_length_c   5.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Cu2TcAs
_chemical_formula_sum   'Cu2 Tc1 As1'
_cell_volume   55.58
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  0.58  1.0
  Cu  Cu1  1  0.35  0.0  0.33  1.0
  Cu  Cu2  1  0.35  0.0  0.82  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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