data_[Er4Ta4B12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ta  1.5000  1.4500  0.8200
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5660]
_cell_length_b [20.1612]
_cell_length_c [3.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErTaB3]
_chemical_formula_sum '[Er4 Ta4 B12]'
_cell_volume [229.5774]
_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  4  0.0000  0.0721  0.2500  1
  Ta  Ta1  4  0.0000  0.2053  0.7500  1
  B  B2  4  0.0000  0.3303  0.7500  1
  B  B3  4  0.0000  0.3793  0.2500  1
  B  B4  4  0.0000  0.4777  0.2500  1
]