data_[Sr2Zr4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Zr  1.3300  1.5500  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.7853]
_cell_length_b [3.3614]
_cell_length_c [6.5651]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7405]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [SrZr2Br]
_chemical_formula_sum '[Sr2 Zr4 Br2]'
_cell_volume [231.1999]
_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  0.2725  0.5000  0.2937  1
  Zr  Zr1  2  0.2272  0.0000  0.8072  1
  Zr  Zr2  2  0.4612  0.5000  0.8716  1
  Br  Br3  2  0.0391  0.5000  0.5274  1
]