data_CaMnP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   128.08
_cell_angle_beta   97.28
_cell_angle_gamma   104.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnP3
_chemical_formula_sum   'Ca2 Mn2 P6'
_cell_volume   164.55
_cell_formula_units_Z   2
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  0.41  1.0
  Ca  Ca1  1  0.69  0.0  0.53  1.0
  Mn  Mn2  1  0.0  0.04  0.53  1.0
  Mn  Mn3  1  0.69  0.03  0.78  1.0
  P  P4  1  0.69  0.0  0.84  1.0
  P  P5  1  0.0  0.0  0.05  1.0
  P  P6  1  0.55  0.34  0.89  1.0
  P  P7  1  0.14  0.73  0.64  1.0
  P  P8  1  0.55  0.8  0.89  1.0
  P  P9  1  0.14  0.27  0.64  1.0

data_CaMnP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.39
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   75.14
_cell_angle_beta   64.04
_cell_angle_gamma   64.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnP3
_chemical_formula_sum   'Ca2 Mn2 P6'
_cell_volume   164.55
_cell_formula_units_Z   2
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  0.47  0.69  0.53  1.0
  Ca  Ca1  1  0.59  0.0  0.41  1.0
  Mn  Mn2  1  0.22  0.69  0.74  1.0
  Mn  Mn3  1  0.47  0.0  0.49  1.0
  P  P4  1  0.11  0.55  0.09  1.0
  P  P5  1  0.11  0.55  0.55  1.0
  P  P6  1  0.16  0.69  0.84  1.0
  P  P7  1  0.36  0.14  0.37  1.0
  P  P8  1  0.36  0.14  0.91  1.0
  P  P9  1  0.95  0.0  0.05  1.0

Ca Ca Mn Mn P P P P P P
Ca Ca Mn Mn P P P P P P 0 2 o o o 0 5 o o o 0 7 o - o 0 9 o o o 1 3 o o o 1 6 o o o 2 7 o - o 2 9 o o o 3 4 o o o 3 5 + o + 3 6 o o o 3 7 o - o 4 5 + o + 4 6 o o o 4 7 o - o 4 8 o - o 5 8 - - - 5 7 o - - 6 9 o o o 6 7 o - o 7 9 o o o 7 8 o o o 
CaMnP3 crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Mn(1), one P(2), one P(5), and one P(6) atom. The Ca(1)-Mn(1) bond length is 0.62 Å. The Ca(1)-P(2) bond length is 2.20 Å. The Ca(1)-P(5) bond length is 3.25 Å. The Ca(1)-P(6) bond length is 1.26 Å. In the second Ca site, Ca(2) is bonded in a distorted water-like geometry to one Mn(1), one Mn(2), and one P(5) atom. The Ca(2)-Mn(1) bond length is 1.84 Å. The Ca(2)-Mn(2) bond length is 1.39 Å. The Ca(2)-P(5) bond length is 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted single-bond geometry to one Ca(1), one Ca(2), one P(4), and one P(6) atom. The Mn(1)-P(4) bond length is 2.68 Å. The Mn(1)-P(6) bond length is 1.14 Å. In the second Mn site, Mn(2) is bonded in a 1-coordinate geometry to one Ca(2), one P(1), and one P(3) atom. The Mn(2)-P(1) bond length is 0.53 Å. The Mn(2)-P(3) bond length is 2.06 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded in a single-bond geometry to one Mn(2) and one P(5) atom. The P(1)-P(5) bond length is 1.55 Å. In the second P site, P(2) is bonded in a distorted single-bond geometry to one Ca(1) and one P(5) atom. The P(2)-P(5) bond length is 2.49 Å. In the third P site, P(3) is bonded in a 1-coordinate geometry to one Mn(2) and one P(5) atom. The P(3)-P(5) bond length is 2.82 Å. In the fourth P site, P(4) is bonded in a 1-coordinate geometry to one Mn(1) and one P(5) atom. The P(4)-P(5) bond length is 2.54 Å. In the fifth P site, P(5) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(2), one P(1), one P(2), one P(3), one P(4), and one P(6) atom. The P(5)-P(6) bond length is 2.80 Å. In the sixth P site, P(6) is bonded in a 2-coordinate geometry to one Ca(1), one Mn(1), and one P(5) atom.