data_[Er4P4F4]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.5058]
_cell_length_b [3.8045]
_cell_length_c [6.5150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.3828]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErPF]
_chemical_formula_sum '[Er4 P4 F4]'
_cell_volume [219.3961]
_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  0.1858  0.0000  0.2279  1
  P  P1  4  0.0492  0.5000  0.8692  1
  F  F2  4  0.1978  0.0000  0.5875  1
]