data_BaMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   129.79
_cell_angle_beta   111.36
_cell_angle_gamma   89.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnZn2
_chemical_formula_sum   'Ba1 Mn1 Zn2'
_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
  Ba  Ba0  1  0.27  0.0  0.77  1.0
  Mn  Mn1  1  0.0  0.0  0.26  1.0
  Zn  Zn2  1  0.27  0.0  0.02  1.0
  Zn  Zn3  1  0.0  0.0  0.33  1.0

data_BaMnZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   68.64
_cell_angle_beta   64.9
_cell_angle_gamma   64.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnZn2
_chemical_formula_sum   'Ba1 Mn1 Zn2'
_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
  Ba  Ba0  1  0.5  0.27  0.23  1.0
  Mn  Mn1  1  0.26  -0.0  0.74  1.0
  Zn  Zn2  1  0.33  -0.0  0.67  1.0
  Zn  Zn3  1  0.75  0.27  0.98  1.0

Ba Mn Zn Zn