data_[Pm1In1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pm  1.1300  1.8500  1.1100
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.1973]
_cell_length_b [7.1973]
_cell_length_c [18.2271]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [PmInBr6]
_chemical_formula_sum '[Pm1 In1 Br6]'
_cell_volume [817.6823]
_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
[
  Pm  Pm0  1  0.0000  0.0000  0.5000  1
  In  In1  1  0.3333  0.6667  0.5000  1
  Br  Br2  6  0.0365  0.3513  0.5885  1
]