data_Ca2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.17
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   111.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiIr
_chemical_formula_sum   'Ca2 Bi1 Ir1'
_cell_volume   109.27
_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  0.43  1.0
  Ca  Ca2  1  0.33  0.09  0.63  1.0
  Bi  Bi0  1  0.66  0.09  0.33  1.0
  Ir  Ir3  1  0.74  0.0  0.04  1.0

data_Ca2BiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.66
_cell_length_c   6.03
_cell_angle_alpha   111.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BiIr
_chemical_formula_sum   'Ca2 Bi1 Ir1'
_cell_volume   109.27
_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  0.57  1.0
  Ca  Ca1  1  0.91  0.67  0.37  1.0
  Bi  Bi2  1  0.91  0.34  0.67  1.0
  Ir  Ir3  1  0.0  0.26  0.96  1.0

Ca Ca Bi Ir
Ca Ca Bi Ir 0 1 o o o 0 2 o o o 2 3 o o o 