data_LaMg2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Cr
_chemical_formula_sum   'La1 Mg2 Cr1'
_cell_volume   88.57
_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
  La  La1  1  0.81  0.0  0.86  1.0
  Mg  Mg2  1  0.0  0.0  0.43  1.0
  Mg  Mg3  1  0.81  0.0  0.89  1.0
  Cr  Cr0  1  0.0  0.0  0.86  1.0

data_LaMg2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.12
_cell_length_c   9.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg2Cr
_chemical_formula_sum   'La1 Mg2 Cr1'
_cell_volume   88.57
_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
  La  La0  1  0.81  0.0  0.86  1.0
  Mg  Mg1  1  0.0  0.0  0.43  1.0
  Mg  Mg2  1  0.81  0.0  0.89  1.0
  Cr  Cr3  1  0.0  0.0  0.86  1.0

La Mg Mg Cr
La Mg Mg Cr 0 2 o o o 0 3 + o o 1 1 + + o 1 1 o + o 1 1 + o o 2 3 + o o 