data_[Er16P4H4C8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  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 [Cmcm]
_cell_length_a [3.6847]
_cell_length_b [11.9490]
_cell_length_c [12.3805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er4PHC2]
_chemical_formula_sum '[Er16 P4 H4 C8]'
_cell_volume [545.0915]
_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
[
  Er  Er0  8  0.0000  0.2653  0.1093  1.0
  Er  Er1  4  0.0000  0.0000  0.0000  1.0
  Er  Er2  4  0.0000  0.4388  0.7500  1.0
  P  P3  4  0.0000  0.1136  0.7500  1.0
  H  H4  4  0.0000  0.1544  0.2500  1.0
  C  C5  8  0.0000  0.3663  0.5605  1.0
]