data_ZrV2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   2.79
_cell_angle_alpha   99.94
_cell_angle_beta   99.94
_cell_angle_gamma   119.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Cr
_chemical_formula_sum   'Zr1 V2 Cr1'
_cell_volume   60.1
_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  Zr3  1  0.6  0.0  0.0  1.0
  V  V1  1  0.82  0.21  0.31  1.0
  V  V2  1  0.82  0.79  0.31  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_ZrV2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.99
_cell_length_c   5.12
_cell_angle_alpha   115.53
_cell_angle_beta   99.94
_cell_angle_gamma   101.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV2Cr
_chemical_formula_sum   'Zr1 V2 Cr1'
_cell_volume   60.1
_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  0.0  0.6  1.0
  V  V1  1  0.1  0.79  0.61  1.0
  V  V2  1  0.52  0.21  0.03  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

Zr V V Cr
Zr V V Cr 0 1 o o o 1 3 + o o 2 3 + + o 2 3 + + + 