data_Ba2CaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   8.45
_cell_angle_alpha   107.81
_cell_angle_beta   107.81
_cell_angle_gamma   43.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaIr
_chemical_formula_sum   'Ba2 Ca1 Ir1'
_cell_volume   172.66
_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
  Ba  Ba0  1  0.74  0.0  0.73  1.0
  Ba  Ba1  1  0.73  0.0  0.26  1.0
  Ca  Ca2  1  0.52  0.0  1.0  1.0
  Ir  Ir3  1  0.53  0.0  0.99  1.0

data_Ba2CaIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.62
_cell_length_c   8.45
_cell_angle_alpha   107.81
_cell_angle_beta   90.0
_cell_angle_gamma   111.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaIr
_chemical_formula_sum   'Ba2 Ca1 Ir1'
_cell_volume   172.66
_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
  Ba  Ba0  1  0.0  0.26  0.27  1.0
  Ba  Ba1  1  0.0  0.27  0.74  1.0
  Ca  Ca2  1  0.0  0.48  0.0  1.0
  Ir  Ir3  1  0.0  0.47  0.01  1.0

Ba Ba Ca Ir