data_Ba2TcW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   9.64
_cell_angle_alpha   100.22
_cell_angle_beta   100.22
_cell_angle_gamma   60.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcW
_chemical_formula_sum   'Ba2 Tc1 W1'
_cell_volume   148.69
_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
  Ba  Ba0  1  0.22  0.0  0.43  1.0
  Ba  Ba1  1  0.22  0.0  0.36  1.0
  Tc  Tc2  1  0.76  0.0  0.88  1.0
  W  W3  1  0.3  0.0  0.91  1.0

data_Ba2TcW
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   9.64
_cell_angle_alpha   79.78
_cell_angle_beta   79.78
_cell_angle_gamma   60.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcW
_chemical_formula_sum   'Ba2 Tc1 W1'
_cell_volume   148.69
_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
  Ba  Ba0  1  0.78  0.0  0.36  1.0
  Ba  Ba1  1  0.78  0.0  0.43  1.0
  Tc  Tc2  1  0.24  0.0  0.88  1.0
  W  W3  1  0.7  0.0  0.91  1.0

Ba Ba Tc W
Ba Ba Tc W 0 1 o o o 2 3 o o o 2 3 + o o 