data_Mg3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   148.94
_cell_angle_beta   63.7
_cell_angle_gamma   125.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr
_chemical_formula_sum   'Mg3 Cr1'
_cell_volume   82.19
_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  Mg1  1  0.0  0.0  0.65  1.0
  Mg  Mg2  1  0.56  0.48  0.77  1.0
  Mg  Mg3  1  0.56  0.52  0.77  1.0
  Cr  Cr0  1  0.0  0.96  0.65  1.0

data_Mg3Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   5.31
_cell_length_c   5.84
_cell_angle_alpha   117.05
_cell_angle_beta   105.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr
_chemical_formula_sum   'Mg3 Cr1'
_cell_volume   82.19
_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  0.35  0.35  1.0
  Mg  Mg1  1  0.92  0.71  0.15  1.0
  Mg  Mg2  1  0.95  0.74  0.18  1.0
  Cr  Cr3  1  0.96  0.31  0.31  1.0

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