data_[Ta3Cr8Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.8790]
_cell_length_b [4.8790]
_cell_length_c [8.0062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta3Cr8Mo]
_chemical_formula_sum '[Ta3 Cr8 Mo1]'
_cell_volume [165.0547]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.0615  1.0
  Ta  Ta1  1  0.6667  0.3333  0.5565  1.0
  Ta  Ta2  1  0.6667  0.3333  0.9392  1.0
  Cr  Cr3  3  0.1633  0.3266  0.7489  1.0
  Cr  Cr4  3  0.5033  0.0065  0.2511  1.0
  Cr  Cr5  1  0.3333  0.6667  0.0016  1.0
  Cr  Cr6  1  0.3333  0.6667  0.4988  1.0
  Mo  Mo7  1  0.0000  0.0000  0.4423  1.0
]