data_CaMgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu2
_chemical_formula_sum   'Ca2 Mg2 Cu4'
_cell_volume   162.7
_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  0.24  0.29  0.04  1.0
  Ca  Ca1  1  0.0  0.58  0.35  1.0
  Mg  Mg6  1  0.0  0.0  0.69  1.0
  Mg  Mg7  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.24  0.29  0.54  1.0
  Cu  Cu3  1  0.0  0.58  0.24  1.0
  Cu  Cu4  1  0.0  0.58  0.84  1.0
  Cu  Cu5  1  0.24  0.29  0.15  1.0

data_CaMgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgCu2
_chemical_formula_sum   'Ca2 Mg2 Cu4'
_cell_volume   162.7
_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  0.0  0.58  0.35  1.0
  Ca  Ca1  1  0.24  0.29  0.04  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.69  1.0
  Cu  Cu4  1  0.0  0.58  0.24  1.0
  Cu  Cu5  1  0.0  0.58  0.84  1.0
  Cu  Cu6  1  0.24  0.29  0.15  1.0
  Cu  Cu7  1  0.24  0.29  0.54  1.0

Ca Ca Mg Mg Cu Cu Cu Cu
Ca Ca Mg Mg Cu Cu Cu Cu 0 7 o o o 0 3 o o o 0 6 o o - 1 5 o o o 2 4 o o o 2 6 o - o 3 6 o - - 