data_Ca2CrPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrPd
_chemical_formula_sum   'Ca2 Cr1 Pd1'
_cell_volume   95.0
_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
  Ca  Ca0  1  0.0  0.0  0.64  1.0
  Ca  Ca1  1  0.28  0.0  0.01  1.0
  Cr  Cr2  1  0.0  0.0  0.88  1.0
  Pd  Pd3  1  0.28  0.0  0.73  1.0

data_Ca2CrPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   8.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca2CrPd
_chemical_formula_sum   'Ca2 Cr1 Pd1'
_cell_volume   95.05
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Ca  Ca0  1  0.0  0.0  0.64  1.0
  Ca  Ca1  1  0.28  0.0  0.01  1.0
  Cr  Cr2  1  0.0  0.0  0.88  1.0
  Pd  Pd3  1  0.28  0.0  0.73  1.0

Ca Ca Cr Pd
Ca Ca Cr Pd 0 3 o o o 1 2 o o - 2 3 o o o 