data_CaIr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   152.63
_cell_angle_beta   133.86
_cell_angle_gamma   54.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2W
_chemical_formula_sum   'Ca1 Ir2 W1'
_cell_volume   70.45
_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  0.02  1.0
  Ir  Ir1  1  0.41  0.0  0.33  1.0
  Ir  Ir2  1  0.0  0.0  0.67  1.0
  W  W3  1  0.41  0.0  0.93  1.0

data_CaIr2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.83
_cell_length_b   4.69
_cell_length_c   5.98
_cell_angle_alpha   113.07
_cell_angle_beta   103.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIr2W
_chemical_formula_sum   'Ca1 Ir2 W1'
_cell_volume   70.45
_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  0.98  0.98  0.98  1.0
  Ir  Ir1  1  0.09  0.67  0.09  1.0
  Ir  Ir2  1  0.33  0.33  0.33  1.0
  W  W3  1  0.49  0.07  0.49  1.0

Ca Ir Ir W