data_[La2Mo4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.8100]
_cell_length_b [3.3966]
_cell_length_c [4.9797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1882]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaMo2Br]
_chemical_formula_sum '[La2 Mo4 Br2]'
_cell_volume [198.1802]
_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
[
  La  La0  2  0.0000  0.5000  0.0000  1
  Mo  Mo1  4  0.2461  0.0000  0.1671  1
  Br  Br2  2  0.0000  0.0000  0.5000  1
]