data_[Mg1Mn2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mn  1.5500  1.4000  0.6483
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.1546]
_cell_length_b [4.6675]
_cell_length_c [5.5248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7248]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [MgMn2Br]
_chemical_formula_sum '[Mg1 Mn2 Br1]'
_cell_volume [78.6763]
_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  1  0.0000  0.5000  0.0000  1
  Mn  Mn1  2  0.4061  0.0000  0.2119  1
  Br  Br2  1  0.5000  0.5000  0.5000  1
]