data_[Er4B2P6]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [13.2406]
_cell_length_b [3.3800]
_cell_length_c [18.1945]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Er2BP3]
_chemical_formula_sum '[Er4 B2 P6]'
_cell_volume [814.2507]
_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
[
  Er  Er0  2  0.2575  0.0000  0.5322  1
  Er  Er1  2  0.4920  0.5000  0.4599  1
  B  B2  2  0.3775  0.5000  0.5823  1
  P  P3  2  0.1489  0.5000  0.4335  1
  P  P4  2  0.3038  0.5000  0.4082  1
  P  P5  2  0.4559  0.0000  0.5838  1
]