data_KCaMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   129.31
_cell_angle_beta   129.31
_cell_angle_gamma   74.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaMn2
_chemical_formula_sum   'K1 Ca1 Mn2'
_cell_volume   109.73
_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
  K  K1  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.0  0.45  0.28  1.0
  Mn  Mn2  1  0.45  0.0  0.28  1.0
  Mn  Mn3  1  0.0  0.0  0.56  1.0

data_KCaMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   5.73
_cell_angle_alpha   115.34
_cell_angle_beta   115.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaMn2
_chemical_formula_sum   'K1 Ca1 Mn2'
_cell_volume   109.73
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.17  0.45  0.17  1.0
  Mn  Mn2  1  0.44  0.0  0.44  1.0
  Mn  Mn3  1  0.72  0.0  0.17  1.0

K Ca Mn Mn