data_[Cr2Mo1Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.3391]
_cell_length_b [3.1624]
_cell_length_c [6.6882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9370]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cr2MoBr]
_chemical_formula_sum '[Cr2 Mo1 Br1]'
_cell_volume [68.8318]
_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
[
  Cr  Cr0  1  0.3228  0.5000  0.7817  1
  Cr  Cr1  1  0.8829  0.0000  0.9270  1
  Mo  Mo2  1  0.7343  0.0000  0.5923  1
  Br  Br3  1  0.5600  0.5000  0.1989  1
]