data_[Zr2Sc1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.2784]
_cell_length_b [5.3542]
_cell_length_c [5.2649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.3931]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Zr2ScBr]
_chemical_formula_sum '[Zr2 Sc1 Br1]'
_cell_volume [92.2538]
_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
[
  Zr  Zr0  2  0.1716  0.0000  0.2317  1
  Sc  Sc1  1  0.5000  0.5000  0.0000  1
  Br  Br2  1  0.0000  0.5000  0.5000  1
]