data_Ca2LaIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   139.85
_cell_angle_beta   139.85
_cell_angle_gamma   58.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaIr
_chemical_formula_sum   'Ca2 La1 Ir1'
_cell_volume   106.14
_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  0.18  0.0  0.78  1.0
  Ca  Ca1  1  0.0  0.18  0.78  1.0
  La  La3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.56  1.0

data_Ca2LaIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   119.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaIr
_chemical_formula_sum   'Ca4 La2 Ir2'
_cell_volume   212.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.09  0.09  0.4  1.0
  La  La1  2  0.0  0.0  0.0  1.0
  Ir  Ir2  2  0.0  0.0  0.44  1.0

Ca Ca La Ir