data_CaSc2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35
_cell_length_b   10.35
_cell_length_c   10.35
_cell_angle_alpha   19.12
_cell_angle_beta   19.12
_cell_angle_gamma   19.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Zn
_chemical_formula_sum   'Ca1 Sc2 Zn1'
_cell_volume   103.9
_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
  Sc  Sc1  1  0.0  0.0  0.14  1.0
  Sc  Sc2  1  0.0  0.0  0.33  1.0
  Zn  Zn3  1  0.0  0.0  0.24  1.0

data_CaSc2Zn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   3.44
_cell_length_c   10.35
_cell_angle_alpha   90.0
_cell_angle_beta   101.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaSc2Zn
_chemical_formula_sum   'Ca2 Sc4 Zn2'
_cell_volume   207.8
_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  0.0  1.0
  Sc  Sc1  2  0.0  0.0  0.67  1.0
  Sc  Sc2  2  0.0  0.0  0.86  1.0
  Zn  Zn3  2  0.0  0.0  0.76  1.0

Ca Sc Sc Zn