# generated using pymatgen
data_Ca2MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30430500
_cell_length_b   5.30430000
_cell_length_c   12.47866699
_cell_angle_alpha   77.72920246
_cell_angle_beta   77.72917782
_cell_angle_gamma   90.00017283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MnO4
_chemical_formula_sum   'Ca8 Mn4 O16'
_cell_volume   334.86071311
_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  1  0.69769000  0.94769000  0.10462900  1.0
  Ca  Ca1  1  0.44769000  0.19768900  0.60463000  1.0
  Ca  Ca2  1  0.94769000  0.69769000  0.60462800  1.0
  Ca  Ca3  1  0.19769000  0.44769000  0.10463000  1.0
  Ca  Ca4  1  0.05231000  0.30231100  0.39537100  1.0
  Ca  Ca5  1  0.80231000  0.55231100  0.89536900  1.0
  Ca  Ca6  1  0.30231100  0.05231000  0.89537200  1.0
  Ca  Ca7  1  0.55231000  0.80231000  0.39537000  1.0
  Mn  Mn8  1  0.62499800  0.37500000  0.25000200  1.0
  Mn  Mn9  1  0.37500600  0.62500100  0.74999900  1.0
  Mn  Mn10  1  0.87499500  0.12499700  0.75000000  1.0
  Mn  Mn11  1  0.12500100  0.87499700  0.25000000  1.0
  O  O12  1  0.54307800  0.29307800  0.41378300  1.0
  O  O13  1  0.29307700  0.54307800  0.91378400  1.0
  O  O14  1  0.79307700  0.04307800  0.91378500  1.0
  O  O15  1  0.04307700  0.79307700  0.41378500  1.0
  O  O16  1  0.20692300  0.95692300  0.08621500  1.0
  O  O17  1  0.95692300  0.20692400  0.58621400  1.0
  O  O18  1  0.45692100  0.70692200  0.58621700  1.0
  O  O19  1  0.70692300  0.45692200  0.08621600  1.0
  O  O20  1  0.37500100  0.62499900  0.25000000  1.0
  O  O21  1  0.12500000  0.87500000  0.75000000  1.0
  O  O22  1  0.62499800  0.37500200  0.75000000  1.0
  O  O23  1  0.87499900  0.12500100  0.25000000  1.0
  O  O24  1  0.37500100  0.12500200  0.25000000  1.0
  O  O25  1  0.12500200  0.37500100  0.75000000  1.0
  O  O26  1  0.62500000  0.87499900  0.75000000  1.0
  O  O27  1  0.87499900  0.62499900  0.25000000  1.0