data_[Ba2Tm2Cu4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5487]
_cell_length_b [7.9132]
_cell_length_c [9.6242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaTm(CuBr4)2]
_chemical_formula_sum '[Ba2 Tm2 Cu4 Br16]'
_cell_volume [803.3277]
_cell_formula_units_Z [2]
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
[
  Ba  Ba0  2  0.0000  0.0000  0.5000  1.0
  Tm  Tm1  2  0.0000  0.0000  0.0000  1.0
  Cu  Cu2  4  0.1535  0.5000  0.7702  1.0
  Br  Br3  8  0.0046  0.2388  0.7857  1.0
  Br  Br4  4  0.1929  0.5000  0.5308  1.0
  Br  Br5  4  0.2395  0.5000  0.9980  1.0
]