data_[Tm1Zr1P1Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.8596]
_cell_length_b [3.8596]
_cell_length_c [10.2234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TmZrPBr2]
_chemical_formula_sum '[Tm1 Zr1 P1 Br2]'
_cell_volume [131.8897]
_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
[
  Tm  Tm0  1  0.3333  0.6667  0.1382  1
  Zr  Zr1  1  0.6667  0.3333  0.8635  1
  P  P2  1  0.0000  0.0000  0.9943  1
  Br  Br3  1  0.3333  0.6667  0.6854  1
  Br  Br4  1  0.6667  0.3333  0.3186  1
]