data_CuTc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.45
_cell_angle_alpha   99.68
_cell_angle_beta   99.68
_cell_angle_gamma   36.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc2As
_chemical_formula_sum   'Cu1 Tc2 As1'
_cell_volume   56.78
_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  0.65  0.0  0.32  1.0
  Tc  Tc2  1  0.24  0.0  0.34  1.0
  Tc  Tc3  1  0.4  0.0  0.08  1.0
  As  As0  1  0.99  0.0  0.22  1.0

data_CuTc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.45
_cell_length_c   4.65
_cell_angle_alpha   99.68
_cell_angle_beta   108.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc2As
_chemical_formula_sum   'Cu1 Tc2 As1'
_cell_volume   56.78
_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  0.0  0.08  0.4  1.0
  Cu  Cu1  1  0.0  0.32  0.65  1.0
  Tc  Tc2  1  0.0  0.34  0.24  1.0
  As  As3  1  0.0  0.22  0.99  1.0

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