data_[Ca6Sm4Ta2N12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Ta  1.5000  1.4500  0.8200
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.9856]
_cell_length_b [10.3791]
_cell_length_c [6.0148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4301]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sm2TaN6]
_chemical_formula_sum '[Ca6 Sm4 Ta2 N12]'
_cell_volume [352.3907]
_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
[
  Ca  Ca0  4  0.0000  0.1616  0.5000  1
  Ca  Ca1  2  0.0000  0.5000  0.5000  1
  Sm  Sm2  4  0.0000  0.3332  0.0000  1
  Ta  Ta3  2  0.0000  0.0000  0.0000  1
  N  N4  8  0.2233  0.1491  0.2231  1
  N  N5  4  0.2253  0.0000  0.7817  1
]