data_[Ta12V4H12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [7.1082]
_cell_length_b [9.6133]
_cell_length_c [4.4042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta3VH3]
_chemical_formula_sum '[Ta12 V4 H12]'
_cell_volume [300.9552]
_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  8  0.2347  0.3746  0.2500  1.0
  Ta  Ta1  4  0.0000  0.1287  0.2500  1.0
  V  V2  4  0.0000  0.3724  0.7500  1.0
  H  H3  8  0.2390  0.4222  0.7500  1.0
  H  H4  4  0.0000  0.1764  0.7500  1.0
]