data_CaInW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInW
_chemical_formula_sum   'Ca1 In1 W1'
_cell_volume   65.88
_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  0.6  1.0
  In  In1  1  0.0  0.81  0.72  1.0
  W  W2  1  0.57  0.91  0.07  1.0

data_CaInW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaInW
_chemical_formula_sum   'Ca1 In1 W1'
_cell_volume   65.88
_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  0.6  1.0
  In  In1  1  0.0  0.81  0.72  1.0
  W  W2  1  0.57  0.91  0.07  1.0

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