data_[Er12P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [21.2616]
_cell_length_b [3.9681]
_cell_length_c [21.2616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ErP]
_chemical_formula_sum '[Er12 P12]'
_cell_volume [1553.4574]
_cell_formula_units_Z [12]
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  1  0.2058  0.5000  0.2341  1
  Er  Er1  1  0.3198  0.5000  0.4318  1
  Er  Er2  1  0.3369  0.0000  0.5844  1
  Er  Er3  1  0.3643  0.0000  0.3311  1
  Er  Er4  1  0.3678  0.0000  0.1759  1
  Er  Er5  1  0.4869  0.5000  0.7244  1
  Er  Er6  1  0.5031  0.0000  0.5579  1
  Er  Er7  1  0.5238  0.0000  0.3691  1
  Er  Er8  1  0.6567  0.5000  0.5295  1
  Er  Er9  1  0.6632  0.5000  0.7161  1
  Er  Er10  1  0.8004  0.0000  0.5205  1
  Er  Er11  1  0.8047  0.0000  0.7011  1
  P  P12  1  0.2301  0.0000  0.3336  1
  P  P13  1  0.2383  0.0000  0.4410  1
  P  P14  1  0.2505  0.0000  0.1829  1
  P  P15  1  0.3986  0.0000  0.7248  1
  P  P16  1  0.4184  0.5000  0.5751  1
  P  P17  1  0.4408  0.5000  0.2655  1
  P  P18  1  0.4763  0.5000  0.4398  1
  P  P19  1  0.5762  0.0000  0.7209  1
  P  P20  1  0.6532  0.0000  0.6156  1
  P  P21  1  0.6628  0.0000  0.4361  1
  P  P22  1  0.8056  0.5000  0.7820  1
  P  P23  1  0.8160  0.5000  0.6067  1
]