data_[Er2Al3Si1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7929]
_cell_length_b [4.3131]
_cell_length_c [7.4769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Er2Al3Si]
_chemical_formula_sum '[Er2 Al3 Si1]'
_cell_volume [122.3165]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4905  1.0
  Er  Er1  1  0.0000  0.5000  0.0117  1.0
  Al  Al2  1  0.5000  0.0000  0.1707  1.0
  Al  Al3  1  0.5000  0.0000  0.8323  1.0
  Al  Al4  1  0.5000  0.5000  0.6614  1.0
  Si  Si5  1  0.5000  0.5000  0.3333  1.0
]