data_[Sr4Mn4Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [9.0512]
_cell_length_b [12.2417]
_cell_length_c [8.0308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [SrMnBr4]
_chemical_formula_sum '[Sr4 Mn4 Br16]'
_cell_volume [889.8325]
_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  0.2500  0.2500  0.5000  1
  Mn  Mn1  4  0.0000  0.0000  0.2500  1
  Br  Br2  8  0.0000  0.2207  0.2500  1
  Br  Br3  8  0.2068  0.0006  0.5000  1
]