data_[Cr2B4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.0111]
_cell_length_b [3.0640]
_cell_length_c [8.2248]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CrB2Mo]
_chemical_formula_sum '[Cr2 B4 Mo2]'
_cell_volume [75.8834]
_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
[
  Cr  Cr0  2  0.5000  0.0000  0.1404  1.0
  B  B1  2  0.0000  0.0000  0.5647  1.0
  B  B2  2  0.5000  0.0000  0.4435  1.0
  Mo  Mo3  2  0.0000  0.0000  0.8514  1.0
]