data_NaCa2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.34
_cell_angle_alpha   135.45
_cell_angle_beta   135.45
_cell_angle_gamma   64.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mn
_chemical_formula_sum   'Na1 Ca2 Mn1'
_cell_volume   123.64
_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  Na3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.4  0.0  0.68  1.0
  Ca  Ca1  1  0.0  0.0  0.35  1.0
  Mn  Mn2  1  0.0  0.4  0.68  1.0

data_NaCa2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.34
_cell_angle_alpha   112.28
_cell_angle_beta   112.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCa2Mn
_chemical_formula_sum   'Na1 Ca2 Mn1'
_cell_volume   123.64
_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  Na0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.35  0.35  0.35  1.0
  Ca  Ca2  1  0.68  0.27  0.27  1.0
  Mn  Mn3  1  0.27  0.68  0.27  1.0

Na Ca Ca Mn
Na Ca Ca Mn 0 1 - o - 0 3 o - - 0 2 o o o 1 2 o o o 2 3 o o o 