data_[Tc4P4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.6690]
_cell_length_b [5.8094]
_cell_length_c [3.1798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.8081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TcPSe]
_chemical_formula_sum '[Tc4 P4 Se4]'
_cell_volume [232.3816]
_cell_formula_units_Z [4]
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  4  0.0000  0.2520  0.5000  1
  P  P1  4  0.0946  0.5000  0.0419  1
  Se  Se2  4  0.1559  0.0000  0.5601  1
]