data_[Ta4Mo12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [6.3868]
_cell_length_b [9.0445]
_cell_length_c [4.5373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [TaMo3]
_chemical_formula_sum '[Ta4 Mo12]'
_cell_volume [262.0968]
_cell_formula_units_Z [4]
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
[
  Ta  Ta0  4  0.0000  0.3766  0.7500  1.0
  Mo  Mo1  8  0.2472  0.1249  0.7500  1.0
  Mo  Mo2  4  0.0000  0.1265  0.2500  1.0
]