data_[Er12B4C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.0576]
_cell_length_b [5.1017]
_cell_length_c [15.7995]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3BC3]
_chemical_formula_sum '[Er12 B4 C12]'
_cell_volume [407.6644]
_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
[
  Er  Er0  8  0.0000  0.4166  0.1024  1
  Er  Er1  4  0.0000  0.0901  0.7500  1
  B  B2  4  0.0000  0.0000  0.0000  1
  C  C3  8  0.0000  0.0951  0.5872  1
  C  C4  4  0.0000  0.4025  0.2500  1
]