data_Tc2NiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   4.84
_cell_angle_alpha   100.77
_cell_angle_beta   100.77
_cell_angle_gamma   38.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiSe
_chemical_formula_sum   'Tc2 Ni1 Se1'
_cell_volume   57.0
_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  0.93  0.0  0.11  1.0
  Tc  Tc3  1  0.37  0.0  0.63  1.0
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.65  0.0  0.37  1.0

data_Tc2NiSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.38
_cell_length_c   4.84
_cell_angle_alpha   100.77
_cell_angle_beta   90.0
_cell_angle_gamma   109.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2NiSe
_chemical_formula_sum   'Tc2 Ni1 Se1'
_cell_volume   57.0
_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  0.07  0.89  1.0
  Tc  Tc1  1  0.0  0.63  0.37  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.35  0.63  1.0

Tc Tc Ni Se
Tc Tc Ni Se 0 2 + o o 0 3 o o o 1 3 o o o 