data_Tc3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   116.44
_cell_angle_beta   116.44
_cell_angle_gamma   116.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3As
_chemical_formula_sum   'Tc3 As1'
_cell_volume   59.72
_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  Tc1  1  0.88  0.77  0.95  1.0
  Tc  Tc2  1  0.12  0.77  0.95  1.0
  Tc  Tc3  1  0.0  0.45  0.95  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Tc3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   116.44
_cell_angle_beta   101.01
_cell_angle_gamma   101.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3As
_chemical_formula_sum   'Tc3 As1'
_cell_volume   59.72
_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  0.95  0.83  0.18  1.0
  Tc  Tc1  1  0.95  0.95  0.5  1.0
  Tc  Tc2  1  0.95  0.08  0.18  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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