data_[Ta2Cu2H6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cu  1.9000  1.3500  0.8200
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [3.1326]
_cell_length_b [5.1521]
_cell_length_c [4.9451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3515]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TaCuH3]
_chemical_formula_sum '[Ta2 Cu2 H6]'
_cell_volume [79.7893]
_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
[
  Ta  Ta0  2  0.2604  0.2500  0.4303  1.0
  Cu  Cu1  2  0.2272  0.7500  0.1071  1.0
  H  H2  4  0.2491  0.5480  0.6688  1.0
  H  H3  2  0.2695  0.2500  0.0487  1.0
]