data_[Tc6P3Se3]
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 [R3m]
_cell_length_a [3.0739]
_cell_length_b [3.0739]
_cell_length_c [24.1394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Tc2PSe]
_chemical_formula_sum '[Tc6 P3 Se3]'
_cell_volume [197.5278]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0039  1
  Tc  Tc1  3  0.0000  0.0000  0.2428  1
  P  P2  3  0.0000  0.0000  0.5131  1
  Se  Se3  3  0.0000  0.0000  0.7402  1
]