data_CaMn2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.67
_cell_angle_alpha   109.48
_cell_angle_beta   109.48
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2P
_chemical_formula_sum   'Ca1 Mn2 P1'
_cell_volume   71.01
_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  0.34  0.0  0.62  1.0
  Mn  Mn1  1  0.56  0.0  0.18  1.0
  Mn  Mn2  1  0.11  0.0  0.05  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_CaMn2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.67
_cell_angle_alpha   70.52
_cell_angle_beta   70.52
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMn2P
_chemical_formula_sum   'Ca1 Mn2 P1'
_cell_volume   71.01
_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  0.66  0.0  0.62  1.0
  Mn  Mn1  1  0.44  0.0  0.18  1.0
  Mn  Mn2  1  0.89  0.0  0.05  1.0
  P  P3  1  0.0  0.0  0.0  1.0

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