data_CaIrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrW
_chemical_formula_sum   'Ca1 Ir1 W1'
_cell_volume   55.02
_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  0.06  1.0
  Ir  Ir1  1  0.47  0.85  0.6  1.0
  W  W2  1  0.0  0.7  0.67  1.0

data_CaIrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaIrW
_chemical_formula_sum   'Ca1 Ir1 W1'
_cell_volume   55.02
_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  0.06  1.0
  Ir  Ir1  1  0.47  0.85  0.6  1.0
  W  W2  1  -0.0  0.7  0.67  1.0

Ca Ir W
Ca Ir W 0 0 + + o 0 0 o + o 0 0 + o o 0 2 o o - 0 2 o - - 1 2 o o o 