data_[Mg2Mo4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1095]
_cell_length_b [3.1935]
_cell_length_c [5.0819]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0842]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgMo2Br]
_chemical_formula_sum '[Mg2 Mo4 Br2]'
_cell_volume [176.2990]
_cell_formula_units_Z [2]
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  0.2199  0.0000  0.6995  1
  Mo  Mo1  2  0.0819  0.0000  0.1424  1
  Mo  Mo2  2  0.2457  0.5000  0.1972  1
  Br  Br3  2  0.4525  0.0000  0.4609  1
]