data_Ca4MgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   35.14
_cell_angle_beta   35.14
_cell_angle_gamma   35.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4MgCu2
_chemical_formula_sum   'Ca4 Mg1 Cu2'
_cell_volume   194.26
_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  0.21  1.0
  Ca  Ca1  1  0.0  0.0  0.23  1.0
  Ca  Ca2  1  0.0  0.0  0.03  1.0
  Ca  Ca3  1  0.0  0.0  0.41  1.0
  Mg  Mg6  1  0.0  0.0  0.0  1.0
  Cu  Cu4  1  0.0  0.0  0.14  1.0
  Cu  Cu5  1  0.0  0.0  0.3  1.0

data_Ca4MgCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   9.09
_cell_length_b   5.25
_cell_length_c   8.69
_cell_angle_alpha   90.0
_cell_angle_beta   110.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca4MgCu2
_chemical_formula_sum   'Ca8 Mg2 Cu4'
_cell_volume   388.51
_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+1/2, y+1/2, z'
  4  '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
  Ca  Ca0  2  -0.0  0.0  0.59  1.0
  Ca  Ca1  2  -0.0  0.0  0.77  1.0
  Ca  Ca2  2  -0.0  0.0  0.79  1.0
  Ca  Ca3  2  -0.0  0.0  0.97  1.0
  Mg  Mg4  2  0.0  0.0  0.0  1.0
  Cu  Cu5  2  -0.0  0.0  0.7  1.0
  Cu  Cu6  2  -0.0  0.0  0.86  1.0

Ca Ca Ca Ca Mg Cu Cu