data_[Sm1Mn1Tl2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0713]
_cell_length_b [7.4762]
_cell_length_c [8.4151]
_cell_angle_alpha [86.6574]
_cell_angle_beta [86.3067]
_cell_angle_gamma [86.9385]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SmMn(TlBr4)2]
_chemical_formula_sum '[Sm1 Mn1 Tl2 Br8]'
_cell_volume [442.6483]
_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
[
  Sm  Sm0  1  0.0000  0.0000  0.5000  1.0
  Mn  Mn1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.4946  0.4893  0.2341  1.0
  Br  Br3  2  0.1736  0.7140  0.0067  1.0
  Br  Br4  2  0.2142  0.1126  0.7665  1.0
  Br  Br5  2  0.2243  0.6712  0.5057  1.0
  Br  Br6  2  0.2398  0.1306  0.2358  1.0
]