data_[Ca3Pm6Nd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pm  1.1300  1.8500  1.1100
  Nd  1.1400  1.8500  1.2765
]
_symmetry_space_group_name_H-M [P-31m]
_cell_length_a [6.6876]
_cell_length_b [6.6876]
_cell_length_c [9.4912]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [162]
_chemical_formula_structural [Ca3Pm6Nd]
_chemical_formula_sum '[Ca3 Pm6 Nd1]'
_cell_volume [367.6152]
_cell_formula_units_Z [1]
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
[
  Ca  Ca0  2  0.3333  0.6667  0.5000  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Pm  Pm2  6  0.0000  0.4025  0.8197  1
  Nd  Nd3  1  0.0000  0.0000  0.0000  1
]