# generated using pymatgen
data_Ca2IN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.81315544
_cell_length_b   3.81315473
_cell_length_c   14.53642980
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999712
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IN
_chemical_formula_sum   'Ca4 I2 N2'
_cell_volume   183.04477559
_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  0.33333300  0.66666700  0.08235113  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.41764887  1.0
  Ca  Ca2  1  0.66666700  0.33333300  0.58235113  1.0
  Ca  Ca3  1  0.66666700  0.33333300  0.91764887  1.0
  I  I4  1  0.33333300  0.66666700  0.75000000  1.0
  I  I5  1  0.66666700  0.33333300  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  -0.00000000  1.0
  N  N7  1  0.00000000  0.00000000  0.50000000  1.0