data_[Sr2Nb1Tc1S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Nb  1.6000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.6446]
_cell_length_b [6.6904]
_cell_length_c [6.7074]
_cell_angle_alpha [60.8556]
_cell_angle_beta [61.0752]
_cell_angle_gamma [61.9187]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sr2NbTcS6]
_chemical_formula_sum '[Sr2 Nb1 Tc1 S6]'
_cell_volume [216.8850]
_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
[
  Sr  Sr0  2  0.2407  0.2651  0.7468  1
  Nb  Nb1  1  0.0000  0.0000  0.5000  1
  Tc  Tc2  1  0.5000  0.5000  0.0000  1
  S  S3  2  0.1903  0.7111  0.8132  1
  S  S4  2  0.2198  0.6915  0.3026  1
  S  S5  2  0.3382  0.1666  0.2541  1
]