data_[Ca12As4P2N2]
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
  P  2.1900  1.0000  0.5500
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9529]
_cell_length_b [7.3030]
_cell_length_c [12.1343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.9706]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca6As2PN]
_chemical_formula_sum '[Ca12 As4 P2 N2]'
_cell_volume [504.8881]
_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  0.1276  0.5441  0.2337  1.0
  Ca  Ca1  4  0.2356  0.2115  0.0574  1.0
  Ca  Ca2  4  0.3414  0.6816  0.0522  1.0
  As  As3  4  0.2690  0.5650  0.7511  1.0
  P  P4  2  0.5000  0.0000  0.0000  1.0
  N  N5  2  0.0000  0.0000  0.5000  1.0
]