data_[K1Tm1Cu1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P1]
_cell_length_a [6.8290]
_cell_length_b [6.8627]
_cell_length_c [7.3632]
_cell_angle_alpha [93.0441]
_cell_angle_beta [93.4567]
_cell_angle_gamma [114.0477]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTmCuBr6]
_chemical_formula_sum '[K1 Tm1 Cu1 Br6]'
_cell_volume [313.4114]
_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
[
  K  K0  1  0.9764  0.0169  0.0012  1.0
  Tm  Tm1  1  0.3216  0.6821  0.5041  1.0
  Cu  Cu2  1  0.6784  0.3440  0.4889  1.0
  Br  Br3  1  0.0001  0.6334  0.2506  1.0
  Br  Br4  1  0.3634  0.9852  0.7654  1.0
  Br  Br5  1  0.4002  0.3779  0.2803  1.0
  Br  Br6  1  0.6281  0.0021  0.3214  1.0
  Br  Br7  1  0.6317  0.5974  0.7142  1.0
  Br  Br8  1  0.9999  0.3607  0.6740  1.0
]