data_[Th2Re2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Re  1.9000  1.3500  0.7125
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [3.5879]
_cell_length_b [3.5879]
_cell_length_c [8.1806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [ThReH]
_chemical_formula_sum '[Th2 Re2 H2]'
_cell_volume [105.3064]
_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
[
  Th  Th0  2  0.0000  0.5000  0.6722  1
  Re  Re1  2  0.0000  0.0000  0.0000  1
  H  H2  2  0.0000  0.5000  0.3781  1
]