data_[Th4Tc1As1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tc  1.9000  1.3500  0.7417
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1548]
_cell_length_b [4.0999]
_cell_length_c [7.3332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8417]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Th4TcAsS2]
_chemical_formula_sum '[Th4 Tc1 As1 S2]'
_cell_volume [203.5846]
_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
[
  Th  Th0  2  0.2391  0.0000  0.7350  1
  Th  Th1  2  0.2492  0.5000  0.2629  1
  Tc  Tc2  1  0.0000  0.5000  0.5000  1
  As  As3  1  0.0000  0.0000  0.0000  1
  S  S4  1  0.5000  0.0000  0.5000  1
  S  S5  1  0.5000  0.5000  0.0000  1
]