[CIF]
data_CaIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32908559
_cell_length_b   6.32908559
_cell_length_c   6.32908559
_cell_angle_alpha   37.57742496
_cell_angle_beta   37.57742496
_cell_angle_gamma   37.57742496
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrSe2
_chemical_formula_sum   'Ca1 Ir1 Se2'
_cell_volume   84.56946010
_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  0.00000000  0.00000000  0.00000000  1
  Ir  Ir1  1  -0.00000000  -0.00000000  8.81265791  1
  Se  Se2  1  0.00000000  0.00000000  13.55391099  1
  Se  Se3  1  -0.00000000  0.00000000  4.07140483  1
[/CIF]
