data_TcBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   3.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBiAs2
_chemical_formula_sum   'Tc1 Bi1 As2'
_cell_volume   79.39
_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  Tc3  1  0.0  0.0  0.0  1.0
  Bi  Bi2  1  0.04  0.0  0.0  1.0
  As  As0  1  0.52  0.9  0.72  1.0
  As  As1  1  0.52  0.1  0.72  1.0

data_TcBiAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   102.54
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcBiAs2
_chemical_formula_sum   'Tc1 Bi1 As2'
_cell_volume   79.39
_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  0.0  0.0  1.0
  Bi  Bi1  1  -0.0  0.04  0.0  1.0
  As  As2  1  0.72  0.52  0.9  1.0
  As  As3  1  0.72  0.52  0.1  1.0

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