data_[Ca4Be2Re2N8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Re  1.9000  1.3500  0.7125
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.5653]
_cell_length_b [6.6184]
_cell_length_c [5.7591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2BeReN4]
_chemical_formula_sum '[Ca4 Be2 Re2 N8]'
_cell_volume [212.1239]
_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  0.2519  0.2403  1.0
  Be  Be1  2  0.0000  0.0000  0.8099  1.0
  Re  Re2  2  0.0000  0.5000  0.7924  1.0
  N  N3  4  0.0000  0.2451  0.6525  1.0
  N  N4  4  0.2380  0.0000  0.0036  1.0
]