data_Ca2IrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.87
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   98.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrW
_chemical_formula_sum   'Ca2 Ir1 W1'
_cell_volume   79.67
_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  0.42  0.44  0.4  1.0
  Ca  Ca1  1  0.78  0.44  0.07  1.0
  Ir  Ir2  1  0.61  0.0  0.74  1.0
  W  W3  1  0.0  0.0  0.0  1.0

data_Ca2IrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.87
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   98.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2IrW
_chemical_formula_sum   'Ca2 Ir1 W1'
_cell_volume   79.67
_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  0.42  0.44  0.4  1.0
  Ca  Ca1  1  0.78  0.44  0.07  1.0
  Ir  Ir2  1  0.61  0.0  0.74  1.0
  W  W3  1  0.0  0.0  0.0  1.0

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