# generated using pymatgen
data_Ca(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16754458
_cell_length_b   7.16754458
_cell_length_c   5.67394000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   115.60947416
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(NCl)2
_chemical_formula_sum   'Ca2 N4 Cl4'
_cell_volume   262.85547365
_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  1  0.85065000  0.64935000  0.25174300  1.0
  Ca  Ca1  1  0.35065000  0.14935000  0.74825700  1.0
  N  N2  1  0.17446100  0.32553900  0.45642400  1.0
  N  N3  1  0.67446100  0.82553900  0.54357600  1.0
  N  N4  1  0.99626200  0.50373800  0.90727800  1.0
  N  N5  1  0.49626200  0.00373800  0.09272200  1.0
  Cl  Cl6  1  0.49812600  0.50187400  0.00000000  1.0
  Cl  Cl7  1  0.99812600  0.00187400  0.00000000  1.0
  Cl  Cl8  1  0.70950000  0.29050000  0.50000000  1.0
  Cl  Cl9  1  0.20950000  0.79050000  0.50000000  1.0