data_Ca2MgCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   18.91
_cell_length_b   18.91
_cell_length_c   3.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   169.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgCu
_chemical_formula_sum   'Ca4 Mg2 Cu2'
_cell_volume   224.71
_cell_formula_units_Z   2
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  0.72  0.93  0.6  1.0
  Ca  Ca1  1  0.72  0.07  0.87  1.0
  Ca  Ca2  1  0.72  0.91  0.6  1.0
  Ca  Ca3  1  0.72  0.09  0.87  1.0
  Mg  Mg6  1  0.72  0.12  0.6  1.0
  Mg  Mg7  1  0.72  0.88  0.87  1.0
  Cu  Cu4  1  0.72  0.38  0.6  1.0
  Cu  Cu5  1  0.72  0.62  0.87  1.0

data_Ca2MgCu
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.44
_cell_length_b   3.47
_cell_length_c   18.91
_cell_angle_alpha   90.0
_cell_angle_beta   95.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2MgCu
_chemical_formula_sum   'Ca4 Mg2 Cu2'
_cell_volume   224.71
_cell_formula_units_Z   2
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  2  0.07  0.87  0.07  1.0
  Ca  Ca1  2  0.09  0.87  0.09  1.0
  Mg  Mg2  2  0.12  0.13  0.12  1.0
  Cu  Cu3  2  0.38  0.13  0.38  1.0

Ca Ca Ca Ca Mg Mg Cu Cu