data_[Sr4Ga4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7024]
_cell_length_b [14.2219]
_cell_length_c [7.6304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6620]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SrGaBr3]
_chemical_formula_sum '[Sr4 Ga4 Br12]'
_cell_volume [800.7560]
_cell_formula_units_Z [4]
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  4  0.0000  0.1582  0.0000  1
  Ga  Ga1  4  0.0000  0.3478  0.5000  1
  Br  Br2  8  0.2403  0.2001  0.7479  1
  Br  Br3  4  0.2250  0.0000  0.2242  1
]