data_[B2Mo6C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [3.0353]
_cell_length_b [5.5659]
_cell_length_c [7.0665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [BMo3C]
_chemical_formula_sum '[B2 Mo6 C2]'
_cell_volume [119.3828]
_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
[
  B  B0  2  0.0000  0.5000  0.8250  1
  Mo  Mo1  4  0.0000  0.2470  0.3286  1
  Mo  Mo2  2  0.0000  0.0000  0.9513  1
  C  C3  2  0.0000  0.0000  0.5691  1
]