data_[Er6Mg3Zr3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.3648]
_cell_length_b [3.3648]
_cell_length_c [33.0598]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Er2MgZr]
_chemical_formula_sum '[Er6 Mg3 Zr3]'
_cell_volume [324.1434]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.7465  1
  Er  Er1  3  0.0000  0.0000  0.9203  1
  Mg  Mg2  3  0.0000  0.0000  0.5001  1
  Zr  Zr3  3  0.0000  0.0000  0.3333  1
]