data_[Ca2Nd1F7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.9869]
_cell_length_b [3.9869]
_cell_length_c [9.8906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca2NdF7]
_chemical_formula_sum '[Ca2 Nd1 F7]'
_cell_volume [136.1505]
_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  1  0.0000  0.0000  0.6503  1.0
  Ca  Ca1  1  0.6667  0.3333  0.3330  1.0
  Nd  Nd2  1  0.3333  0.6667  0.9999  1.0
  F  F3  1  0.0000  0.0000  0.1259  1.0
  F  F4  1  0.0000  0.0000  0.4163  1.0
  F  F5  1  0.0000  0.0000  0.8788  1.0
  F  F6  1  0.3333  0.6667  0.2550  1.0
  F  F7  1  0.3333  0.6667  0.7400  1.0
  F  F8  1  0.6667  0.3333  0.0118  1.0
  F  F9  1  0.6667  0.3333  0.5725  1.0
]