data_CaTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   4.71
_cell_angle_alpha   108.67
_cell_angle_beta   108.67
_cell_angle_gamma   28.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Ir
_chemical_formula_sum   'Ca1 Tc2 Ir1'
_cell_volume   69.15
_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  0.0  0.0  1.0
  Tc  Tc2  1  0.18  0.0  0.3  1.0
  Tc  Tc3  1  0.28  0.0  0.14  1.0
  Ir  Ir1  1  0.73  0.0  0.22  1.0

data_CaTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.71
_cell_length_c   5.69
_cell_angle_alpha   108.67
_cell_angle_beta   104.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTc2Ir
_chemical_formula_sum   'Ca1 Tc2 Ir1'
_cell_volume   69.15
_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  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.14  0.28  1.0
  Tc  Tc2  1  0.0  0.3  0.18  1.0
  Ir  Ir3  1  0.0  0.22  0.73  1.0

Ca Tc Tc Ir