data_[Zr6P2H2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.0230]
_cell_length_b [3.4369]
_cell_length_c [7.5930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7472]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Zr3PHC]
_chemical_formula_sum '[Zr6 P2 H2 C2]'
_cell_volume [178.0256]
_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
[
  Zr  Zr0  2  0.1134  0.2500  0.8639  1.0
  Zr  Zr1  2  0.2434  0.7500  0.5247  1.0
  Zr  Zr2  2  0.4388  0.7500  0.1521  1.0
  P  P3  2  0.1895  0.2500  0.2410  1.0
  H  H4  2  0.0759  0.2500  0.5840  1.0
  C  C5  2  0.3325  0.7500  0.8400  1.0
]