data_[Sr1Ca3Br2N2]
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
  Br  2.9600  1.1500  0.8825
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.5486]
_cell_length_b [3.7793]
_cell_length_c [7.4101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1949]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [SrCa3(BrN)2]
_chemical_formula_sum '[Sr1 Ca3 Br2 N2]'
_cell_volume [175.1958]
_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  1  0.2716  0.5000  0.3131  1.0
  Ca  Ca1  1  0.2259  0.0000  0.6778  1.0
  Ca  Ca2  1  0.7257  0.5000  0.6775  1.0
  Ca  Ca3  1  0.7766  0.0000  0.3352  1.0
  Br  Br4  1  0.5052  0.5000  0.9958  1.0
  Br  Br5  1  0.9906  0.0000  0.9882  1.0
  N  N6  1  0.5082  0.0000  0.5071  1.0
  N  N7  1  0.9963  0.5000  0.5053  1.0
]