data_[K1Tm1Mg2Br8]
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
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8309]
_cell_length_b [6.8442]
_cell_length_c [9.2994]
_cell_angle_alpha [79.9006]
_cell_angle_beta [79.2822]
_cell_angle_gamma [79.2404]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [KTmMg2Br8]
_chemical_formula_sum '[K1 Tm1 Mg2 Br8]'
_cell_volume [415.1962]
_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  0.0000  0.0000  0.5000  1.0
  Tm  Tm1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  2  0.4482  0.4529  0.7145  1.0
  Br  Br3  2  0.2065  0.7646  0.2184  1.0
  Br  Br4  2  0.2541  0.2803  0.9620  1.0
  Br  Br5  2  0.2573  0.8118  0.7758  1.0
  Br  Br6  2  0.3162  0.3410  0.5076  1.0
]