data_[Sr3Ca1Re2N6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.2279]
_cell_length_b [6.2279]
_cell_length_c [6.9143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Sr3Ca(ReN3)2]
_chemical_formula_sum '[Sr3 Ca1 Re2 N6]'
_cell_volume [232.2529]
_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
[
  Sr  Sr0  2  0.3333  0.6667  0.2800  1.0
  Sr  Sr1  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  1  0.0000  0.0000  0.5000  1.0
  Re  Re3  2  0.3333  0.6667  0.7697  1.0
  N  N4  6  0.1687  0.3375  0.7292  1.0
]