data_[Sm4P4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.0634]
_cell_length_b [4.2331]
_cell_length_c [5.8525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [SmPH]
_chemical_formula_sum '[Sm4 P4 H4]'
_cell_volume [199.7604]
_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
[
  Sm  Sm0  4  0.1198  0.7500  0.2493  1
  P  P1  4  0.1207  0.7500  0.7468  1
  H  H2  4  0.2111  0.2500  0.3891  1
]