data_[Ca2Er2Ag8]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0323]
_cell_length_b [3.7274]
_cell_length_c [7.5059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4202]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaErAg4]
_chemical_formula_sum '[Ca2 Er2 Ag8]'
_cell_volume [261.2931]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1
  Er  Er1  2  0.0000  0.0000  0.5000  1
  Ag  Ag2  4  0.1707  0.5000  0.3420  1
  Ag  Ag3  4  0.1707  0.5000  0.8264  1
]