data_Tc2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.84
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BiAs
_chemical_formula_sum   'Tc2 Bi1 As1'
_cell_volume   74.96
_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  Tc2  1  0.41  0.92  0.05  1.0
  Tc  Tc3  1  0.28  0.92  0.19  1.0
  Bi  Bi1  1  0.85  0.0  0.12  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Tc2BiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   3.84
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   102.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2BiAs
_chemical_formula_sum   'Tc2 Bi1 As1'
_cell_volume   74.96
_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  0.28  0.92  0.19  1.0
  Tc  Tc1  1  0.41  0.92  0.05  1.0
  Bi  Bi2  1  0.85  0.0  0.12  1.0
  As  As3  1  0.0  0.0  0.0  1.0

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