data_[Sr2Pr2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Pr  1.1300  1.8500  1.0600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [3.9475]
_cell_length_b [3.9475]
_cell_length_c [15.6175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [SrPrBr]
_chemical_formula_sum '[Sr2 Pr2 Br2]'
_cell_volume [210.7608]
_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
[
  Sr  Sr0  2  0.0000  0.0000  0.3004  1
  Pr  Pr1  1  0.0000  0.0000  0.0000  1
  Pr  Pr2  1  0.6667  0.3333  0.5000  1
  Br  Br3  2  0.6667  0.3333  0.8589  1
]