data_CaMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnZn2
_chemical_formula_sum   'Ca1 Mn1 Zn2'
_cell_volume   75.17
_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
  Mn  Mn1  1  0.0  0.0  0.42  1.0
  Zn  Zn2  1  0.66  0.66  0.75  1.0
  Zn  Zn3  1  0.66  0.66  0.09  1.0

data_CaMnZn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   6.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaMnZn2
_chemical_formula_sum   'Ca2 Mn2 Zn4'
_cell_volume   150.33
_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
  Mn  Mn1  2  0.0  0.0  0.42  1.0
  Zn  Zn2  2  0.16  0.5  0.09  1.0
  Zn  Zn3  2  0.16  0.5  0.75  1.0

Ca Mn Zn Zn
Ca Mn Zn Zn 0 3 - - o 0 1 o o o 0 2 - - - 1 3 - - o 1 3 - o o 1 3 o - o 1 2 - - o 1 2 - o o 1 2 o - o 1 1 + o o 1 1 o + o 2 3 o o + 