data_[Ca2Mg4Re2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.1753]
_cell_length_b [5.9012]
_cell_length_c [5.4477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CaMg2ReN4]
_chemical_formula_sum '[Ca2 Mg4 Re2 N8]'
_cell_volume [230.6745]
_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  0.8342  0.4786  1.0
  Mg  Mg1  4  0.2472  0.6688  0.9933  1.0
  Re  Re2  2  0.0000  0.1839  0.0022  1.0
  N  N3  4  0.2109  0.3315  0.8770  1.0
  N  N4  2  0.0000  0.2139  0.3438  1.0
  N  N5  2  0.0000  0.8681  0.9348  1.0
]