data_[Ca8Tl2Ga2N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.9293]
_cell_length_b [3.5010]
_cell_length_c [19.8137]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ca4TlGaN2]
_chemical_formula_sum '[Ca8 Tl2 Ga2 N4]'
_cell_volume [341.9385]
_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  2  0.0000  0.0000  0.7169  1
  Ca  Ca1  2  0.0000  0.0000  0.8814  1
  Ca  Ca2  2  0.5000  0.0000  0.1175  1
  Ca  Ca3  2  0.5000  0.0000  0.2817  1
  Tl  Tl4  2  0.5000  0.0000  0.4638  1
  Ga  Ga5  2  0.0000  0.0000  0.5391  1
  N  N6  2  0.0000  0.0000  0.3018  1
  N  N7  2  0.5000  0.0000  0.6977  1
]