data_Ca3Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.72
_cell_length_b   5.06
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   98.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mn
_chemical_formula_sum   'Ca3 Mn1'
_cell_volume   134.76
_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
  Ca  Ca0  1  0.84  0.53  0.98  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.79  0.53  0.17  1.0
  Mn  Mn3  1  0.45  0.0  0.58  1.0

data_Ca3Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.06
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   98.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Mn
_chemical_formula_sum   'Ca3 Mn1'
_cell_volume   134.76
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.79  0.53  0.17  1.0
  Ca  Ca2  1  0.84  0.53  0.98  1.0
  Mn  Mn3  1  0.45  0.0  0.58  1.0

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