data_[Zr3Bi6H3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.4947]
_cell_length_b [3.4947]
_cell_length_c [26.4068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ZrBi2H]
_chemical_formula_sum '[Zr3 Bi6 H3]'
_cell_volume [279.3029]
_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
[
  Zr  Zr0  3  0.0000  0.0000  0.6040  1.0
  Bi  Bi1  3  0.0000  0.0000  0.0320  1.0
  Bi  Bi2  3  0.0000  0.0000  0.8430  1.0
  H  H3  3  0.0000  0.0000  0.2713  1.0
]