data_Zr2WC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   5.48
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   38.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2WC
_chemical_formula_sum   'Zr2 W1 C1'
_cell_volume   69.93
_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
  Zr  Zr2  1  0.95  0.0  0.97  1.0
  Zr  Zr3  1  0.7  0.0  0.02  1.0
  W  W1  1  0.33  0.0  0.49  1.0
  C  C0  1  0.0  0.0  0.0  1.0

data_Zr2WC
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.73
_cell_length_c   5.48
_cell_angle_alpha   113.09
_cell_angle_beta   90.0
_cell_angle_gamma   109.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2WC
_chemical_formula_sum   'Zr2 W1 C1'
_cell_volume   69.93
_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
  Zr  Zr0  1  0.0  0.05  0.03  1.0
  Zr  Zr1  1  0.0  0.3  0.98  1.0
  W  W2  1  0.0  0.67  0.51  1.0
  C  C3  1  0.0  0.0  0.0  1.0

Zr Zr W C
Zr Zr W C 0 3 + o + 0 1 o o + 0 2 + o + 0 2 o o o 1 3 + o o 1 2 + o o 1 2 o o - 2 3 o o o 2 3 + o + 2 2 + - o 