data_[Li1Sm4Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.8230]
_cell_length_b [4.9312]
_cell_length_c [12.3314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [LiSm4Tl3]
_chemical_formula_sum '[Li1 Sm4 Tl3]'
_cell_volume [232.4723]
_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
[
  Li  Li0  1  0.5000  0.5000  0.0662  1
  Sm  Sm1  1  0.0000  0.0000  0.1550  1
  Sm  Sm2  1  0.0000  0.5000  0.8475  1
  Sm  Sm3  1  0.5000  0.0000  0.6565  1
  Sm  Sm4  1  0.5000  0.5000  0.3412  1
  Tl  Tl5  1  0.0000  0.0000  0.4185  1
  Tl  Tl6  1  0.0000  0.5000  0.5840  1
  Tl  Tl7  1  0.5000  0.0000  0.9311  1
]