data_[Er3Mg3P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9917]
_cell_length_b [3.9917]
_cell_length_c [17.9689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ErMgP2]
_chemical_formula_sum '[Er3 Mg3 P6]'
_cell_volume [247.9580]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6693  1
  Mg  Mg1  3  0.0000  0.0000  0.4947  1
  P  P2  3  0.0000  0.0000  0.0903  1
  P  P3  3  0.0000  0.0000  0.2457  1
]