data_[Na1Mg2Sc1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Mg  1.3100  1.5000  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 [6.3902]
_cell_length_b [8.1254]
_cell_length_c [6.6393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaMg2ScBr8]
_chemical_formula_sum '[Na1 Mg2 Sc1 Br8]'
_cell_volume [344.7263]
_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
[
  Na  Na0  1  0.0000  0.5000  0.0000  1.0
  Mg  Mg1  2  0.5000  0.2578  0.5000  1.0
  Sc  Sc2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2281  0.2295  0.1764  1.0
  Br  Br4  2  0.2757  0.0000  0.6742  1.0
  Br  Br5  2  0.2859  0.5000  0.6617  1.0
]