# generated using pymatgen
data_Ca2SiNiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08640330
_cell_length_b   4.08639976
_cell_length_c   8.57163742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99913162
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2SiNiI
_chemical_formula_sum   'Ca2 Si1 Ni1 I1'
_cell_volume   123.95963821
_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  1  0.00000018  0.00000034  0.21762007  1.0
  Ca  Ca1  1  0.00000018  0.00000034  0.78237993  1.0
  Si  Si2  1  0.33333516  0.66666492  0.00000000  1.0
  Ni  Ni3  1  0.66666430  0.33333435  0.00000000  1.0
  I  I4  1  0.66666718  0.33333305  0.50000000  1.0