data_MgCr2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   2.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2W
_chemical_formula_sum   'Mg1 Cr2 W1'
_cell_volume   57.63
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.35  0.91  0.28  1.0
  Cr  Cr1  1  0.35  0.09  0.28  1.0
  W  W3  1  0.69  0.0  0.0  1.0

data_MgCr2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   114.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2W
_chemical_formula_sum   'Mg1 Cr2 W1'
_cell_volume   57.63
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.28  0.35  0.91  1.0
  Cr  Cr2  1  0.28  0.35  0.09  1.0
  W  W3  1  -0.0  0.69  0.0  1.0

Mg Cr Cr W
Mg Cr Cr W 0 3 - o o 0 2 o o o 1 2 o + o 1 3 o + o 