data_[Er1Zr1Be2Si2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.7802]
_cell_length_b [3.7802]
_cell_length_c [7.6274]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [ErZr(BeSi)2]
_chemical_formula_sum '[Er1 Zr1 Be2 Si2]'
_cell_volume [94.3938]
_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  0.5000  1
  Zr  Zr1  1  0.0000  0.0000  0.0000  1
  Be  Be2  2  0.3333  0.6667  0.7668  1
  Si  Si3  2  0.3333  0.6667  0.2399  1
]