data_[Er1Hf3Si4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Hf  1.3000  1.5500  0.8500
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.3438]
_cell_length_b [3.7710]
_cell_length_c [7.1184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6794]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ErHf3Si4]
_chemical_formula_sum '[Er1 Hf3 Si4]'
_cell_volume [143.4376]
_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  0.6252  0.5000  0.1765  1
  Hf  Hf1  1  0.1224  0.0000  0.3269  1
  Hf  Hf2  1  0.3743  0.0000  0.8184  1
  Hf  Hf3  1  0.8799  0.5000  0.6772  1
  Si  Si4  1  0.1374  0.5000  0.0375  1
  Si  Si5  1  0.3580  0.5000  0.5451  1
  Si  Si6  1  0.6379  0.0000  0.4675  1
  Si  Si7  1  0.8648  0.0000  0.9510  1
]