data_[Li1Tm1Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tm  1.2500  1.7500  1.0950
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9759]
_cell_length_b [4.0432]
_cell_length_c [6.9760]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiTmBr4]
_chemical_formula_sum '[Li1 Tm1 Br4]'
_cell_volume [196.1655]
_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  0.0000  0.5000  0.5000  1
  Tm  Tm1  1  0.0000  0.0000  0.0000  1
  Br  Br2  2  0.2090  0.0000  0.6850  1
  Br  Br3  2  0.2323  0.5000  0.1736  1
]