data_[Sc1Zn2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4315]
_cell_length_b [4.9059]
_cell_length_c [5.0565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ScZn2Br]
_chemical_formula_sum '[Sc1 Zn2 Br1]'
_cell_volume [85.1247]
_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
[
  Sc  Sc0  1  0.5000  0.5000  0.2539  1
  Zn  Zn1  1  0.0000  0.0000  0.9995  1
  Zn  Zn2  1  0.0000  0.5000  0.7889  1
  Br  Br3  1  0.5000  0.0000  0.4577  1
]