data_CaMg2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   3.25
_cell_angle_alpha   102.35
_cell_angle_beta   102.35
_cell_angle_gamma   120.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Zn
_chemical_formula_sum   'Ca1 Mg2 Zn1'
_cell_volume   98.76
_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  0.0  1.0
  Mg  Mg1  1  0.84  0.73  0.46  1.0
  Mg  Mg2  1  0.84  0.27  0.46  1.0
  Zn  Zn3  1  0.09  0.0  0.0  1.0

data_CaMg2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   5.6
_cell_length_c   6.27
_cell_angle_alpha   114.88
_cell_angle_beta   102.35
_cell_angle_gamma   95.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Zn
_chemical_formula_sum   'Ca1 Mg2 Zn1'
_cell_volume   98.76
_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  0.0  1.0
  Mg  Mg1  1  0.19  0.73  0.57  1.0
  Mg  Mg2  1  0.74  0.27  0.12  1.0
  Zn  Zn3  1  0.0  0.0  0.09  1.0

Ca Mg Mg Zn