data_[Mg1Mo2Br1]
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 [Pm]
_cell_length_a [3.3136]
_cell_length_b [3.2004]
_cell_length_c [7.7636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgMo2Br]
_chemical_formula_sum '[Mg1 Mo2 Br1]'
_cell_volume [82.2973]
_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  0.3752  0.5000  0.2065  1
  Mo  Mo1  1  0.3860  0.5000  0.8053  1
  Mo  Mo2  1  0.8548  0.0000  0.9670  1
  Br  Br3  1  0.3840  0.0000  0.5212  1
]