data_MgVCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   5.06
_cell_angle_alpha   90.49
_cell_angle_beta   90.49
_cell_angle_gamma   31.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVCr2
_chemical_formula_sum   'Mg1 V1 Cr2'
_cell_volume   54.63
_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  0.37  0.0  0.52  1.0
  V  V3  1  0.61  0.0  0.87  1.0
  Cr  Cr0  1  0.04  0.0  0.02  1.0
  Cr  Cr1  1  0.11  0.0  0.19  1.0

data_MgVCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.57
_cell_length_c   5.06
_cell_angle_alpha   90.49
_cell_angle_beta   90.0
_cell_angle_gamma   105.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgVCr2
_chemical_formula_sum   'Mg1 V1 Cr2'
_cell_volume   54.63
_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  0.63  0.48  1.0
  V  V1  1  0.0  0.39  0.13  1.0
  Cr  Cr2  1  0.0  0.89  0.81  1.0
  Cr  Cr3  1  0.0  0.96  0.98  1.0

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