data_[Er2H2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.1532]
_cell_length_b [4.2035]
_cell_length_c [7.4126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2087]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ErHSe2]
_chemical_formula_sum '[Er2 H2 Se4]'
_cell_volume [210.4777]
_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
[
  Er  Er0  2  0.4892  0.2500  0.7740  1.0
  H  H1  2  0.0728  0.2500  0.2738  1.0
  Se  Se2  2  0.2667  0.7500  0.8459  1.0
  Se  Se3  2  0.2978  0.2500  0.3566  1.0
]