data_CaCrW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   148.33
_cell_angle_beta   128.71
_cell_angle_gamma   61.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrW2
_chemical_formula_sum   'Ca1 Cr1 W2'
_cell_volume   69.04
_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  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.76  1.0
  W  W2  1  0.51  0.0  0.65  1.0
  W  W3  1  0.0  0.4  0.11  1.0

data_CaCrW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.8
_cell_length_c   5.54
_cell_angle_alpha   115.65
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrW2
_chemical_formula_sum   'Ca1 Cr1 W2'
_cell_volume   69.04
_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  0.0  1.0
  Cr  Cr1  1  0.0  0.76  0.76  1.0
  W  W2  1  0.0  0.65  0.13  1.0
  W  W3  1  0.6  0.72  0.72  1.0

Ca Cr W W