data_[Ca6Ga6N10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.9105]
_cell_length_b [6.8834]
_cell_length_c [8.4757]
_cell_angle_alpha [107.4763]
_cell_angle_beta [105.4650]
_cell_angle_gamma [95.1748]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Ga3N5]
_chemical_formula_sum '[Ca6 Ga6 N10]'
_cell_volume [311.5124]
_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  0.1817  0.5883  0.3927  1
  Ca  Ca1  2  0.3408  0.1347  0.1215  1
  Ca  Ca2  2  0.3447  0.3626  0.8031  1
  Ga  Ga3  2  0.0941  0.6886  0.0311  1
  Ga  Ga4  2  0.1350  0.8672  0.7159  1
  Ga  Ga5  2  0.2880  0.0559  0.4369  1
  N  N6  2  0.0299  0.8948  0.2208  1
  N  N7  2  0.1504  0.3052  0.4908  1
  N  N8  2  0.2435  0.4704  0.1102  1
  N  N9  2  0.2845  0.7714  0.9030  1
  N  N10  2  0.3960  0.9316  0.6176  1
]