data_[Li2Ca6Nd4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.7611]
_cell_length_b [13.4348]
_cell_length_c [7.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa3(NdTe3)2]
_chemical_formula_sum '[Li2 Ca6 Nd4 Te12]'
_cell_volume [765.2285]
_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
[
  Li  Li0  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.0000  0.1696  0.5000  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd3  4  0.0000  0.3344  0.0000  1.0
  Te  Te4  8  0.2452  0.1633  0.2467  1.0
  Te  Te5  4  0.2437  0.0000  0.7504  1.0
]