data_InTcSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   3.11
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InTcSe2
_chemical_formula_sum   'In1 Tc1 Se2'
_cell_volume   81.9
_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
  In  In0  1  0.55  0.55  0.08  1.0
  Tc  Tc3  1  0.0  0.0  0.1  1.0
  Se  Se1  1  0.0  0.0  0.21  1.0
  Se  Se2  1  0.55  0.55  0.8  1.0

data_InTcSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InTcSe2
_chemical_formula_sum   'In2 Tc2 Se4'
_cell_volume   163.79
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  In  In0  2  0.05  0.5  0.08  1.0
  Tc  Tc1  2  0.0  0.0  0.1  1.0
  Se  Se2  2  0.0  0.0  0.21  1.0
  Se  Se3  2  0.05  0.5  0.8  1.0

In Tc Se Se
In Tc Se Se 0 1 o o o 0 1 o + o 0 1 + o o 0 1 + + o 0 2 o + o 0 2 + o o 0 2 + + o 0 3 o o - 1 2 o o o 1 3 - - - 3 3 + o o 3 3 o + o 