data_MgCrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   18.38
_cell_angle_beta   18.38
_cell_angle_gamma   18.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrPd2
_chemical_formula_sum   'Mg1 Cr1 Pd2'
_cell_volume   59.59
_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  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.43  1.0
  Pd  Pd3  1  0.0  0.0  0.57  1.0

data_MgCrPd2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.88
_cell_length_b   2.82
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   100.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   MgCrPd2
_chemical_formula_sum   'Mg2 Cr2 Pd4'
_cell_volume   119.19
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  4  -0.0  0.0  0.43  1.0

Mg Cr Pd Pd 0 1 o o o 2 3 o o o 