data_[Sr2Tl1In3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.9633]
_cell_length_b [5.3151]
_cell_length_c [8.9508]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Sr2TlIn3]
_chemical_formula_sum '[Sr2 Tl1 In3]'
_cell_volume [188.5525]
_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  1  0.0000  0.0000  0.4997  1.0
  Sr  Sr1  1  0.0000  0.5000  0.0006  1.0
  Tl  Tl2  1  0.5000  0.5000  0.3332  1.0
  In  In3  1  0.5000  0.0000  0.1639  1.0
  In  In4  1  0.5000  0.0000  0.8313  1.0
  In  In5  1  0.5000  0.5000  0.6712  1.0
]