data_[Mo2As4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmm2]
_cell_length_a [3.1809]
_cell_length_b [5.4173]
_cell_length_c [9.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [MoAs2Br]
_chemical_formula_sum '[Mo2 As4 Br2]'
_cell_volume [165.5159]
_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
[
  Mo  Mo0  2  0.0000  0.5000  0.7645  1
  As  As1  2  0.0000  0.0000  0.9708  1
  As  As2  2  0.0000  0.5000  0.2158  1
  Br  Br3  2  0.0000  0.0000  0.5489  1
]