data_CaBe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   146.08
_cell_angle_beta   126.21
_cell_angle_gamma   65.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Ir
_chemical_formula_sum   'Ca1 Be2 Ir1'
_cell_volume   58.77
_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  Ca2  1  0.0  0.0  0.31  1.0
  Be  Be0  1  0.0  0.0  0.55  1.0
  Be  Be1  1  0.49  0.0  0.79  1.0
  Ir  Ir3  1  0.0  0.3  0.52  1.0

data_CaBe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.61
_cell_length_c   5.09
_cell_angle_alpha   116.9
_cell_angle_beta   106.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2Ir
_chemical_formula_sum   'Ca1 Be2 Ir1'
_cell_volume   58.77
_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  0.69  0.69  0.69  1.0
  Be  Be1  1  0.45  0.45  0.45  1.0
  Be  Be2  1  0.7  0.21  0.7  1.0
  Ir  Ir3  1  0.48  0.79  0.79  1.0

Ca Be Be Ir
Ca Be Be Ir 0 3 o o o 0 1 o o o 0 2 o o o 0 2 - o - 1 2 o o o 2 3 o o o 2 3 + o + 