data_[Ca4Mn20P12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7319]
_cell_length_b [12.0129]
_cell_length_c [11.0211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaMn5P3]
_chemical_formula_sum '[Ca4 Mn20 P12]'
_cell_volume [494.0805]
_cell_formula_units_Z [4]
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  4  0.0000  0.1673  0.2500  1
  Mn  Mn1  8  0.0000  0.1920  0.5602  1
  Mn  Mn2  8  0.0000  0.4489  0.1477  1
  Mn  Mn3  4  0.0000  0.0000  0.0000  1
  P  P4  8  0.0000  0.3791  0.5507  1
  P  P5  4  0.0000  0.1141  0.7500  1
]