data_[Mg2Br3F1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.0439]
_cell_length_b [21.0817]
_cell_length_c [6.8745]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg2Br3F]
_chemical_formula_sum '[Mg2 Br3 F1]'
_cell_volume [586.0728]
_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
[
  Mg  Mg0  2  0.5000  0.4266  0.8495  1
  Br  Br1  2  0.0000  0.3558  0.8855  1
  Br  Br2  1  0.5000  0.5000  0.5548  1
  F  F3  1  0.5000  0.5000  0.0108  1
]