data_Ca2MnZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.77
_cell_angle_alpha   102.87
_cell_angle_beta   102.87
_cell_angle_gamma   38.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnZn
_chemical_formula_sum   'Ca2 Mn1 Zn1'
_cell_volume   92.53
_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  0.87  0.0  0.33  1.0
  Ca  Ca1  1  0.43  0.0  0.28  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.15  0.0  0.8  1.0

data_Ca2MnZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   5.12
_cell_length_c   5.77
_cell_angle_alpha   102.87
_cell_angle_beta   90.0
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnZn
_chemical_formula_sum   'Ca2 Mn1 Zn1'
_cell_volume   92.53
_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  0.13  0.67  1.0
  Ca  Ca1  1  0.0  0.57  0.72  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.85  0.2  1.0

Ca Ca Mn Zn