data_Ca2CoIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.54
_cell_angle_alpha   101.53
_cell_angle_beta   101.53
_cell_angle_gamma   39.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoIr
_chemical_formula_sum   'Ca2 Co1 Ir1'
_cell_volume   77.53
_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  0.34  0.0  0.08  1.0
  Ca  Ca1  1  0.38  0.0  0.33  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.86  0.0  0.71  1.0

data_Ca2CoIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.73
_cell_length_c   5.54
_cell_angle_alpha   101.53
_cell_angle_beta   90.0
_cell_angle_gamma   109.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoIr
_chemical_formula_sum   'Ca2 Co1 Ir1'
_cell_volume   77.53
_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  0.62  0.67  1.0
  Ca  Ca1  1  0.0  0.66  0.92  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.14  0.29  1.0

Ca Ca Co Ir