data_[Sr4Ca2Mo2N8]
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
  Mo  2.1600  1.4500  0.7750
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.7203]
_cell_length_b [6.8717]
_cell_length_c [5.6762]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sr2CaMoN4]
_chemical_formula_sum '[Sr4 Ca2 Mo2 N8]'
_cell_volume [301.1335]
_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
[
  Sr  Sr0  4  0.2451  0.6769  0.9712  1.0
  Ca  Ca1  2  0.0000  0.8561  0.4791  1.0
  Mo  Mo2  2  0.0000  0.1706  0.0020  1.0
  N  N3  4  0.2104  0.3047  0.9262  1.0
  N  N4  2  0.0000  0.1606  0.3284  1.0
  N  N5  2  0.0000  0.9095  0.8957  1.0
]