data_CaMg2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   31.72
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Zn
_chemical_formula_sum   'Ca1 Mg2 Zn1'
_cell_volume   98.59
_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
  Ca  Ca0  1  0.0  0.0  0.12  1.0
  Mg  Mg1  1  0.32  0.0  0.11  1.0
  Mg  Mg2  1  0.0  0.0  0.39  1.0
  Zn  Zn3  1  0.32  0.0  0.94  1.0

data_CaMg2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.65
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Zn
_chemical_formula_sum   'Ca1 Mg2 Zn1'
_cell_volume   98.59
_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
  Ca  Ca0  1  0.88  0.0  0.88  1.0
  Mg  Mg1  1  0.61  0.0  0.61  1.0
  Mg  Mg2  1  0.89  0.32  0.89  1.0
  Zn  Zn3  1  0.06  0.32  0.06  1.0

Ca Mg Mg Zn