data_[Ba1Sr1H3Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  H  2.2000  0.2500  0.0000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.2935]
_cell_length_b [4.2935]
_cell_length_c [7.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [BaSrH3Br]
_chemical_formula_sum '[Ba1 Sr1 H3 Br1]'
_cell_volume [118.6439]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.6994  1
  Sr  Sr1  1  0.6667  0.3333  0.3091  1
  H  H2  1  0.0000  0.0000  0.3404  1
  H  H3  1  0.3333  0.6667  0.4972  1
  H  H4  1  0.6667  0.3333  0.6374  1
  Br  Br5  1  0.3333  0.6667  0.0165  1
]