data_[Lu2H2O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Lu  1.2700  1.7500  1.0010
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3957]
_cell_length_b [4.7781]
_cell_length_c [5.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LuHO2]
_chemical_formula_sum '[Lu2 H2 O4]'
_cell_volume [87.1424]
_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
[
  Lu  Lu0  2  0.0000  0.7204  0.9841  1.0
  H  H1  2  0.0000  0.8142  0.4617  1.0
  O  O2  2  0.0000  0.5160  0.6262  1.0
  O  O3  2  0.0000  0.9857  0.3507  1.0
]