data_[Ca1Er4Mg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8414]
_cell_length_b [3.8414]
_cell_length_c [18.5737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaEr4Mg5]
_chemical_formula_sum '[Ca1 Er4 Mg5]'
_cell_volume [274.0827]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1.0
  Er  Er1  2  0.0000  0.0000  0.2094  1.0
  Er  Er2  2  0.0000  0.0000  0.4025  1.0
  Mg  Mg3  2  0.5000  0.5000  0.1108  1.0
  Mg  Mg4  2  0.5000  0.5000  0.3062  1.0
  Mg  Mg5  1  0.5000  0.5000  0.5000  1.0
]