data_Ca2AgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.32
_cell_angle_alpha   104.43
_cell_angle_beta   104.43
_cell_angle_gamma   56.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgIr
_chemical_formula_sum   'Ca2 Ag1 Ir1'
_cell_volume   106.32
_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  Ca1  1  0.32  0.0  0.99  1.0
  Ca  Ca2  1  0.15  0.0  0.04  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.73  0.0  0.51  1.0

data_Ca2AgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.02
_cell_length_b   4.27
_cell_length_c   7.32
_cell_angle_alpha   104.43
_cell_angle_beta   90.0
_cell_angle_gamma   118.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgIr
_chemical_formula_sum   'Ca2 Ag1 Ir1'
_cell_volume   106.32
_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  0.0  0.68  0.01  1.0
  Ca  Ca1  1  0.0  0.85  0.96  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.27  0.49  1.0

Ca Ca Ag Ir