data_Ca2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ir
_chemical_formula_sum   'Ca8 Ir4'
_cell_volume   286.04
_cell_formula_units_Z   4
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  0.0  0.0  0.93  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.42  0.56  0.9  1.0
  Ca  Ca3  1  0.82  0.05  0.97  1.0
  Ca  Ca4  1  0.58  0.56  0.9  1.0
  Ca  Ca5  1  0.0  0.1  0.9  1.0
  Ca  Ca6  1  0.24  0.51  0.97  1.0
  Ca  Ca7  1  0.66  0.05  0.97  1.0
  Ir  Ir8  1  0.24  0.87  0.6  1.0
  Ir  Ir9  1  0.0  0.74  0.67  1.0
  Ir  Ir10  1  0.0  0.74  0.27  1.0
  Ir  Ir11  1  0.24  0.87  0.2  1.0

data_Ca2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   7.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Ir
_chemical_formula_sum   'Ca8 Ir4'
_cell_volume   286.04
_cell_formula_units_Z   4
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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.0  0.93  1.0
  Ca  Ca2  1  0.0  0.1  0.9  1.0
  Ca  Ca3  1  0.24  0.51  0.97  1.0
  Ca  Ca4  1  0.42  0.56  0.9  1.0
  Ca  Ca5  1  0.58  0.56  0.9  1.0
  Ca  Ca6  1  0.66  0.05  0.97  1.0
  Ca  Ca7  1  0.82  0.05  0.97  1.0
  Ir  Ir8  1  0.0  0.74  0.27  1.0
  Ir  Ir9  1  0.0  0.74  0.67  1.0
  Ir  Ir10  1  0.24  0.87  0.2  1.0
  Ir  Ir11  1  0.24  0.87  0.6  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ir Ir Ir Ir