data_[Tl1P2Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.8889]
_cell_length_b [3.2944]
_cell_length_c [6.2771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9452]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TlP2Ru]
_chemical_formula_sum '[Tl1 P2 Ru1]'
_cell_volume [76.5066]
_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
[
  Tl  Tl0  1  0.7578  0.5000  0.3016  1
  P  P1  1  0.3663  0.5000  0.8386  1
  P  P2  1  0.9789  0.0000  0.7981  1
  Ru  Ru3  1  0.3970  0.0000  0.5617  1
]