data_[Ca4S1N1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.4226]
_cell_length_b [3.7590]
_cell_length_c [6.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.9885]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4SN]
_chemical_formula_sum '[Ca4 S1 N1]'
_cell_volume [163.2340]
_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
[
  Ca  Ca0  2  0.2121  0.5000  0.8647  1.0
  Ca  Ca1  2  0.2332  0.0000  0.2987  1.0
  S  S2  1  0.0000  0.5000  0.5000  1.0
  N  N3  1  0.0000  0.0000  0.0000  1.0
]