data_Mn2ZnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   4.67
_cell_angle_alpha   97.3
_cell_angle_beta   97.3
_cell_angle_gamma   34.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnMo
_chemical_formula_sum   'Mn2 Zn1 Mo1'
_cell_volume   51.47
_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
  Mn  Mn0  1  0.67  0.0  0.52  1.0
  Mn  Mn1  1  0.19  0.0  0.11  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.93  0.0  0.32  1.0

data_Mn2ZnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   4.44
_cell_length_c   4.67
_cell_angle_alpha   97.3
_cell_angle_beta   90.0
_cell_angle_gamma   107.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnMo
_chemical_formula_sum   'Mn2 Zn1 Mo1'
_cell_volume   51.47
_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
  Mn  Mn0  1  0.0  0.33  0.48  1.0
  Mn  Mn1  1  0.0  0.81  0.89  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.07  0.68  1.0

Mn Mn Zn Mo
Mn Mn Zn Mo 0 3 o o o 1 2 o o o 1 3 - o o 2 3 - o o 