data_[Ca12As4S2N2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7439]
_cell_length_b [7.4856]
_cell_length_c [11.8649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3868]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6As2SN]
_chemical_formula_sum '[Ca12 As4 S2 N2]'
_cell_volume [494.2971]
_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  0.1190  0.5404  0.2325  1.0
  Ca  Ca1  4  0.2289  0.2114  0.0589  1.0
  Ca  Ca2  4  0.3529  0.6750  0.0561  1.0
  As  As3  4  0.2836  0.5871  0.7488  1.0
  S  S4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]