data_NaZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   128.45
_cell_angle_beta   128.45
_cell_angle_gamma   75.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaZrMn2
_chemical_formula_sum   'Na1 Zr1 Mn2'
_cell_volume   73.2
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.92  1.0
  Mn  Mn0  1  0.16  0.0  0.96  1.0
  Mn  Mn1  1  0.0  0.16  0.96  1.0

data_NaZrMn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.11
_cell_length_b   6.11
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   127.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaZrMn2
_chemical_formula_sum   'Na2 Zr2 Mn4'
_cell_volume   146.4
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.0  0.0  0.92  1.0
  Mn  Mn2  4  0.42  0.42  0.8  1.0

Na Zr Mn Mn