data_[Ca4Er4Si12]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3154]
_cell_length_b [24.6574]
_cell_length_c [3.8807]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaErSi3]
_chemical_formula_sum '[Ca4 Er4 Si12]'
_cell_volume [412.9276]
_cell_formula_units_Z [4]
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  4  0.0000  0.0727  0.2500  1
  Er  Er1  4  0.0000  0.2034  0.7500  1
  Si  Si2  4  0.0000  0.3202  0.7500  1
  Si  Si3  4  0.0000  0.3786  0.2500  1
  Si  Si4  4  0.0000  0.4745  0.2500  1
]