data_Mg3Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   141.17
_cell_angle_beta   129.62
_cell_angle_gamma   65.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr
_chemical_formula_sum   'Mg3 Cr1'
_cell_volume   81.35
_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  0.84  0.0  0.43  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.36  0.24  1.0
  Cr  Cr0  1  0.0  0.0  0.67  1.0

data_Mg3Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   4.72
_cell_length_c   5.55
_cell_angle_alpha   115.19
_cell_angle_beta   109.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Cr
_chemical_formula_sum   'Mg3 Cr1'
_cell_volume   81.35
_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
  Mg  Mg1  1  0.0  0.43  0.58  1.0
  Mg  Mg2  1  0.64  0.88  0.88  1.0
  Cr  Cr3  1  0.0  0.67  0.67  1.0

Mg Mg Mg Cr