data_[Ta3As3H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3224]
_cell_length_b [3.3224]
_cell_length_c [13.5824]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TaAsH2]
_chemical_formula_sum '[Ta3 As3 H6]'
_cell_volume [129.8432]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3027  1.0
  As  As1  3  0.0000  0.0000  0.5038  1.0
  H  H2  3  0.0000  0.0000  0.6968  1.0
  H  H3  3  0.0000  0.0000  0.9977  1.0
]